Molecule SMILES: COC(C)C(=NO)C#C
Rotational constants A, B, C (GHz): 1.98243, 1.19767, 1.08203
Dipole moment mu (Debye): 0.8164
Isotropic polarizability alpha (Bohr^3): 79.64
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0383
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 1274.4979
Zero-point vibrational energy (Hartree): 0.143124
Internal energy at 0 K (Hartree): -438.999261
Internal energy at 298.15 K (Hartree): -438.988714
Enthalpy at 298.15 K (Hartree): -438.987769
Free energy at 298.15 K (Hartree): -439.035207
Heat capacity at 298.15 K (cal/mol K): 37.263
Atomization energy at 0 K (kcal/mol): -1696.252835877
Atomization energy at 298.15 K (kcal/mol): -1705.6322129
Atomization enthalpy at 298.15 K (kcal/mol): -1715.707497404
Atomization free energy at 298.15 K (kcal/mol): -1575.6757265091