Molecule SMILES: CC1NC1(CC=O)C=O
Rotational constants A, B, C (GHz): 2.12184, 1.22854, 0.88737
Dipole moment mu (Debye): 3.2075
Isotropic polarizability alpha (Bohr^3): 74.72
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0506
HOMO-LUMO gap (Hartree): 0.1998
Electronic spatial extent r2 (Bohr^2): 1325.8294
Zero-point vibrational energy (Hartree): 0.144568
Internal energy at 0 K (Hartree): -439.082725
Internal energy at 298.15 K (Hartree): -439.072991
Enthalpy at 298.15 K (Hartree): -439.072046
Free energy at 298.15 K (Hartree): -439.118429
Heat capacity at 298.15 K (cal/mol K): 33.915
Atomization energy at 0 K (kcal/mol): -1748.627247053
Atomization energy at 298.15 K (kcal/mol): -1758.5167888931
Atomization enthalpy at 298.15 K (kcal/mol): -1768.592073397
Atomization free energy at 298.15 K (kcal/mol): -1627.898280507