Molecule SMILES: CN=C(C1CC1)OC=O
Rotational constants A, B, C (GHz): 1.87237, 1.36854, 0.85118
Dipole moment mu (Debye): 4.3245
Isotropic polarizability alpha (Bohr^3): 78.13
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.2389
Electronic spatial extent r2 (Bohr^2): 1364.0725
Zero-point vibrational energy (Hartree): 0.145518
Internal energy at 0 K (Hartree): -439.098073
Internal energy at 298.15 K (Hartree): -439.088388
Enthalpy at 298.15 K (Hartree): -439.087444
Free energy at 298.15 K (Hartree): -439.134
Heat capacity at 298.15 K (cal/mol K): 33.368
Atomization energy at 0 K (kcal/mol): -1758.258255185
Atomization energy at 298.15 K (kcal/mol): -1768.178544966
Atomization enthalpy at 298.15 K (kcal/mol): -1778.254456979
Atomization free energy at 298.15 K (kcal/mol): -1637.669223146