Molecule SMILES: CC1OC1C1=CON=C1
Rotational constants A, B, C (GHz): 3.8375, 1.05122, 1.02855
Dipole moment mu (Debye): 2.8742
Isotropic polarizability alpha (Bohr^3): 70.58
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 1200.2045
Zero-point vibrational energy (Hartree): 0.124289
Internal energy at 0 K (Hartree): -437.858522
Internal energy at 298.15 K (Hartree): -437.85072
Enthalpy at 298.15 K (Hartree): -437.849776
Free energy at 298.15 K (Hartree): -437.891639
Heat capacity at 298.15 K (cal/mol K): 28.56
Atomization energy at 0 K (kcal/mol): -1608.2804666401
Atomization energy at 298.15 K (kcal/mol): -1617.6052503801
Atomization enthalpy at 298.15 K (kcal/mol): -1626.495170383
Atomization free energy at 298.15 K (kcal/mol): -1499.299096083