Molecule SMILES: CC1C2C3CN1C23C=O
Rotational constants A, B, C (GHz): 3.86802, 1.23245, 1.15542
Dipole moment mu (Debye): 2.9882
Isotropic polarizability alpha (Bohr^3): 78.11
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 1116.7087
Zero-point vibrational energy (Hartree): 0.14743
Internal energy at 0 K (Hartree): -401.885229
Internal energy at 298.15 K (Hartree): -401.877262
Enthalpy at 298.15 K (Hartree): -401.876318
Free energy at 298.15 K (Hartree): -401.917808
Heat capacity at 298.15 K (cal/mol K): 30.199
Atomization energy at 0 K (kcal/mol): -1761.372582352
Atomization energy at 298.15 K (kcal/mol): -1772.371560104
Atomization enthalpy at 298.15 K (kcal/mol): -1782.447472117
Atomization free energy at 298.15 K (kcal/mol): -1638.938673853