Molecule SMILES: CCC1(O)CC1C(N)=O
Rotational constants A, B, C (GHz): 2.68042, 1.09081, 0.942
Dipole moment mu (Debye): 2.0972
Isotropic polarizability alpha (Bohr^3): 76.78
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 1337.2416
Zero-point vibrational energy (Hartree): 0.1689
Internal energy at 0 K (Hartree): -440.313385
Internal energy at 298.15 K (Hartree): -440.303108
Enthalpy at 298.15 K (Hartree): -440.302164
Free energy at 298.15 K (Hartree): -440.348556
Heat capacity at 298.15 K (cal/mol K): 37.883
Atomization energy at 0 K (kcal/mol): -1893.0258530791
Atomization energy at 298.15 K (kcal/mol): -1904.35176302
Atomization enthalpy at 298.15 K (kcal/mol): -1915.613667043
Atomization free energy at 298.15 K (kcal/mol): -1758.591462464