Molecule SMILES: CC1CC2CN1C2C=O
Rotational constants A, B, C (GHz): 3.34576, 1.2468, 1.1257
Dipole moment mu (Debye): 2.5576
Isotropic polarizability alpha (Bohr^3): 78.87
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 1158.9856
Zero-point vibrational energy (Hartree): 0.171726
Internal energy at 0 K (Hartree): -403.121684
Internal energy at 298.15 K (Hartree): -403.113546
Enthalpy at 298.15 K (Hartree): -403.112602
Free energy at 298.15 K (Hartree): -403.154574
Heat capacity at 298.15 K (cal/mol K): 31.441
Atomization energy at 0 K (kcal/mol): -1909.4076030331
Atomization energy at 298.15 K (kcal/mol): -1922.076382234
Atomization enthalpy at 298.15 K (kcal/mol): -1933.338286257
Atomization free energy at 298.15 K (kcal/mol): -1773.7978880611