Molecule SMILES: CC12C3CN1C3C2C=O
Rotational constants A, B, C (GHz): 3.34245, 1.32876, 1.12844
Dipole moment mu (Debye): 3.5309
Isotropic polarizability alpha (Bohr^3): 77.44
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 1109.0391
Zero-point vibrational energy (Hartree): 0.14661
Internal energy at 0 K (Hartree): -401.861361
Internal energy at 298.15 K (Hartree): -401.85341
Enthalpy at 298.15 K (Hartree): -401.852465
Free energy at 298.15 K (Hartree): -401.893977
Heat capacity at 298.15 K (cal/mol K): 30.329
Atomization energy at 0 K (kcal/mol): -1746.39519754
Atomization energy at 298.15 K (kcal/mol): -1757.4042154361
Atomization enthalpy at 298.15 K (kcal/mol): -1767.47949994
Atomization free energy at 298.15 K (kcal/mol): -1623.984506874