Molecule SMILES: CC1C2CN2CC1C=O
Rotational constants A, B, C (GHz): 2.55385, 1.4925, 1.18945
Dipole moment mu (Debye): 1.1772
Isotropic polarizability alpha (Bohr^3): 77.82
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0338
HOMO-LUMO gap (Hartree): 0.2035
Electronic spatial extent r2 (Bohr^2): 1106.0778
Zero-point vibrational energy (Hartree): 0.171234
Internal energy at 0 K (Hartree): -403.137681
Internal energy at 298.15 K (Hartree): -403.129176
Enthalpy at 298.15 K (Hartree): -403.128231
Free energy at 298.15 K (Hartree): -403.171319
Heat capacity at 298.15 K (cal/mol K): 32.294
Atomization energy at 0 K (kcal/mol): -1919.445864506
Atomization energy at 298.15 K (kcal/mol): -1931.884347904
Atomization enthalpy at 298.15 K (kcal/mol): -1943.145624418
Atomization free energy at 298.15 K (kcal/mol): -1784.305526266