Molecule SMILES: CC12C3C=CC1(O)CN23
Rotational constants A, B, C (GHz): 2.17439, 2.15007, 1.61482
Dipole moment mu (Debye): 2.2974
Isotropic polarizability alpha (Bohr^3): 75.89
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): -0.0027
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 928.4041
Zero-point vibrational energy (Hartree): 0.147593
Internal energy at 0 K (Hartree): -401.906537
Internal energy at 298.15 K (Hartree): -401.898825
Enthalpy at 298.15 K (Hartree): -401.897881
Free energy at 298.15 K (Hartree): -401.938033
Heat capacity at 298.15 K (cal/mol K): 31.257
Atomization energy at 0 K (kcal/mol): -1774.7435441241
Atomization energy at 298.15 K (kcal/mol): -1785.9025366711
Atomization enthalpy at 298.15 K (kcal/mol): -1795.978448684
Atomization free energy at 298.15 K (kcal/mol): -1651.6300433781