Molecule SMILES: CCn1cnoc1=O
Rotational constants A, B, C (GHz): 3.54134, 1.90693, 1.36439
Dipole moment mu (Debye): 5.3375
Isotropic polarizability alpha (Bohr^3): 58.52
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.2464
Electronic spatial extent r2 (Bohr^2): 882.169
Zero-point vibrational energy (Hartree): 0.107742
Internal energy at 0 K (Hartree): -415.882762
Internal energy at 298.15 K (Hartree): -415.875488
Enthalpy at 298.15 K (Hartree): -415.874544
Free energy at 298.15 K (Hartree): -415.915395
Heat capacity at 298.15 K (cal/mol K): 25.571
Atomization energy at 0 K (kcal/mol): -1378.735164404
Atomization energy at 298.15 K (kcal/mol): -1386.61291239
Atomization enthalpy at 298.15 K (kcal/mol): -1394.317467892
Atomization free energy at 298.15 K (kcal/mol): -1284.954571863