Molecule SMILES: CC(CO)C1=NON=C1
Rotational constants A, B, C (GHz): 3.84936, 0.9142, 0.87522
Dipole moment mu (Debye): 2.6541
Isotropic polarizability alpha (Bohr^3): 69.77
HOMO energy (Hartree): -0.2803
LUMO energy (Hartree): -0.0456
HOMO-LUMO gap (Hartree): 0.2347
Electronic spatial extent r2 (Bohr^2): 1346.2663
Zero-point vibrational energy (Hartree): 0.13523
Internal energy at 0 K (Hartree): -455.10277
Internal energy at 298.15 K (Hartree): -455.093969
Enthalpy at 298.15 K (Hartree): -455.093024
Free energy at 298.15 K (Hartree): -455.137395
Heat capacity at 298.15 K (cal/mol K): 31.329
Atomization energy at 0 K (kcal/mol): -1612.6014936141
Atomization energy at 298.15 K (kcal/mol): -1622.1873210981
Atomization enthalpy at 298.15 K (kcal/mol): -1631.6696095971
Atomization free energy at 298.15 K (kcal/mol): -1497.572818824