Molecule SMILES: C1CC(=NO)C=C1C=O
Rotational constants A, B, C (GHz): 4.02537, 0.93203, 0.76387
Dipole moment mu (Debye): 2.3624
Isotropic polarizability alpha (Bohr^3): 84.44
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0841
HOMO-LUMO gap (Hartree): 0.1537
Electronic spatial extent r2 (Bohr^2): 1398.6299
Zero-point vibrational energy (Hartree): 0.123669
Internal energy at 0 K (Hartree): -437.878058
Internal energy at 298.15 K (Hartree): -437.869559
Enthalpy at 298.15 K (Hartree): -437.868615
Free energy at 298.15 K (Hartree): -437.91216
Heat capacity at 298.15 K (cal/mol K): 30.559
Atomization energy at 0 K (kcal/mol): -1620.5394824641
Atomization energy at 298.15 K (kcal/mol): -1629.426892431
Atomization enthalpy at 298.15 K (kcal/mol): -1638.316812434
Atomization free energy at 298.15 K (kcal/mol): -1512.176208272