Molecule SMILES: CC1(O)CN2C=CC=C12
Rotational constants A, B, C (GHz): 3.47118, 1.32426, 1.19064
Dipole moment mu (Debye): 1.3097
Isotropic polarizability alpha (Bohr^3): 79.8
HOMO energy (Hartree): -0.2058
LUMO energy (Hartree): 0.0385
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 1096.2783
Zero-point vibrational energy (Hartree): 0.148332
Internal energy at 0 K (Hartree): -401.952844
Internal energy at 298.15 K (Hartree): -401.944733
Enthalpy at 298.15 K (Hartree): -401.943788
Free energy at 298.15 K (Hartree): -401.98544
Heat capacity at 298.15 K (cal/mol K): 31.517
Atomization energy at 0 K (kcal/mol): -1803.8016033871
Atomization energy at 298.15 K (kcal/mol): -1814.710219843
Atomization enthalpy at 298.15 K (kcal/mol): -1824.785504347
Atomization free energy at 298.15 K (kcal/mol): -1681.378362541