Molecule SMILES: CC1=CC2(O)C3NC2C13
Rotational constants A, B, C (GHz): 3.31045, 1.54009, 1.2011
Dipole moment mu (Debye): 2.3278
Isotropic polarizability alpha (Bohr^3): 77.05
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1052.3176
Zero-point vibrational energy (Hartree): 0.148113
Internal energy at 0 K (Hartree): -401.876634
Internal energy at 298.15 K (Hartree): -401.869205
Enthalpy at 298.15 K (Hartree): -401.86826
Free energy at 298.15 K (Hartree): -401.908041
Heat capacity at 298.15 K (cal/mol K): 30.443
Atomization energy at 0 K (kcal/mol): -1755.9791424971
Atomization energy at 298.15 K (kcal/mol): -1767.3157200911
Atomization enthalpy at 298.15 K (kcal/mol): -1777.391004595
Atomization free energy at 298.15 K (kcal/mol): -1632.8097934501