Molecule SMILES: CC12C=CC3C(C1O)N23
Rotational constants A, B, C (GHz): 2.15971, 2.05166, 1.70323
Dipole moment mu (Debye): 1.6505
Isotropic polarizability alpha (Bohr^3): 75.15
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 924.8929
Zero-point vibrational energy (Hartree): 0.148106
Internal energy at 0 K (Hartree): -401.90798
Internal energy at 298.15 K (Hartree): -401.900364
Enthalpy at 298.15 K (Hartree): -401.89942
Free energy at 298.15 K (Hartree): -401.939458
Heat capacity at 298.15 K (cal/mol K): 30.721
Atomization energy at 0 K (kcal/mol): -1775.6490396111
Atomization energy at 298.15 K (kcal/mol): -1786.8682730221
Atomization enthalpy at 298.15 K (kcal/mol): -1796.944185035
Atomization free energy at 298.15 K (kcal/mol): -1652.5242437031