Molecule SMILES: CC1CC(=N)OC1C=O
Rotational constants A, B, C (GHz): 2.25918, 1.56756, 1.13948
Dipole moment mu (Debye): 4.4611
Isotropic polarizability alpha (Bohr^3): 73.53
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): -0.0411
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 1121.4614
Zero-point vibrational energy (Hartree): 0.147167
Internal energy at 0 K (Hartree): -439.11661
Internal energy at 298.15 K (Hartree): -439.107996
Enthalpy at 298.15 K (Hartree): -439.107051
Free energy at 298.15 K (Hartree): -439.150274
Heat capacity at 298.15 K (cal/mol K): 31.728
Atomization energy at 0 K (kcal/mol): -1769.890389518
Atomization energy at 298.15 K (kcal/mol): -1780.4827414381
Atomization enthalpy at 298.15 K (kcal/mol): -1790.5580259421
Atomization free energy at 298.15 K (kcal/mol): -1647.8813046121