Molecule SMILES: CC(=NO)C1CNC1=O
Rotational constants A, B, C (GHz): 2.85967, 1.15522, 0.92151
Dipole moment mu (Debye): 3.0327
Isotropic polarizability alpha (Bohr^3): 73.1
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 1260.1367
Zero-point vibrational energy (Hartree): 0.134563
Internal energy at 0 K (Hartree): -455.128096
Internal energy at 298.15 K (Hartree): -455.118753
Enthalpy at 298.15 K (Hartree): -455.117809
Free energy at 298.15 K (Hartree): -455.162984
Heat capacity at 298.15 K (cal/mol K): 33.255
Atomization energy at 0 K (kcal/mol): -1628.4937865481
Atomization energy at 298.15 K (kcal/mol): -1637.739504154
Atomization enthalpy at 298.15 K (kcal/mol): -1647.222420162
Atomization free energy at 298.15 K (kcal/mol): -1513.630146625