Molecule SMILES: CC(=NO)C1NCC1=O
Rotational constants A, B, C (GHz): 2.63655, 1.21694, 0.93106
Dipole moment mu (Debye): 2.5014
Isotropic polarizability alpha (Bohr^3): 72.73
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1259.3687
Zero-point vibrational energy (Hartree): 0.133344
Internal energy at 0 K (Hartree): -455.089862
Internal energy at 298.15 K (Hartree): -455.080368
Enthalpy at 298.15 K (Hartree): -455.079424
Free energy at 298.15 K (Hartree): -455.125642
Heat capacity at 298.15 K (cal/mol K): 33.427
Atomization energy at 0 K (kcal/mol): -1604.501607442
Atomization energy at 298.15 K (kcal/mol): -1613.652571189
Atomization enthalpy at 298.15 K (kcal/mol): -1623.135487197
Atomization free energy at 298.15 K (kcal/mol): -1490.197705547