Molecule SMILES: CC1=CC2N3CC2(O)C13
Rotational constants A, B, C (GHz): 3.0123, 1.50543, 1.35656
Dipole moment mu (Debye): 1.4181
Isotropic polarizability alpha (Bohr^3): 77.62
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1030.5848
Zero-point vibrational energy (Hartree): 0.14774
Internal energy at 0 K (Hartree): -401.876853
Internal energy at 298.15 K (Hartree): -401.86913
Enthalpy at 298.15 K (Hartree): -401.868186
Free energy at 298.15 K (Hartree): -401.908656
Heat capacity at 298.15 K (cal/mol K): 30.73
Atomization energy at 0 K (kcal/mol): -1756.116566968
Atomization energy at 298.15 K (kcal/mol): -1767.268656916
Atomization enthalpy at 298.15 K (kcal/mol): -1777.344568929
Atomization free energy at 298.15 K (kcal/mol): -1633.195711485