Molecule SMILES: O=CCC1CN1CC=O
Rotational constants A, B, C (GHz): 4.36683, 0.65127, 0.61917
Dipole moment mu (Debye): 2.6941
Isotropic polarizability alpha (Bohr^3): 74.83
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.0333
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 1754.1827
Zero-point vibrational energy (Hartree): 0.143943
Internal energy at 0 K (Hartree): -439.059655
Internal energy at 298.15 K (Hartree): -439.049873
Enthalpy at 298.15 K (Hartree): -439.048929
Free energy at 298.15 K (Hartree): -439.096636
Heat capacity at 298.15 K (cal/mol K): 33.117
Atomization energy at 0 K (kcal/mol): -1734.1506144231
Atomization energy at 298.15 K (kcal/mol): -1744.0100358311
Atomization enthalpy at 298.15 K (kcal/mol): -1754.085947844
Atomization free energy at 298.15 K (kcal/mol): -1614.2229768701