Molecule SMILES: CC1(O)CCC1C(N)=O
Rotational constants A, B, C (GHz): 2.33744, 1.4001, 1.14857
Dipole moment mu (Debye): 3.3576
Isotropic polarizability alpha (Bohr^3): 75.1
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.27
Electronic spatial extent r2 (Bohr^2): 1159.1581
Zero-point vibrational energy (Hartree): 0.169662
Internal energy at 0 K (Hartree): -440.317514
Internal energy at 298.15 K (Hartree): -440.307784
Enthalpy at 298.15 K (Hartree): -440.306839
Free energy at 298.15 K (Hartree): -440.352018
Heat capacity at 298.15 K (cal/mol K): 36.797
Atomization energy at 0 K (kcal/mol): -1895.6168377401
Atomization energy at 298.15 K (kcal/mol): -1907.2859951041
Atomization enthalpy at 298.15 K (kcal/mol): -1918.547271618
Atomization free energy at 298.15 K (kcal/mol): -1760.763898622