Molecule SMILES: CC(=O)C(=N)OC1CC1
Rotational constants A, B, C (GHz): 3.90549, 0.94157, 0.80331
Dipole moment mu (Debye): 2.9526
Isotropic polarizability alpha (Bohr^3): 74.58
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.054
HOMO-LUMO gap (Hartree): 0.1952
Electronic spatial extent r2 (Bohr^2): 1441.0724
Zero-point vibrational energy (Hartree): 0.145094
Internal energy at 0 K (Hartree): -439.086877
Internal energy at 298.15 K (Hartree): -439.077384
Enthalpy at 298.15 K (Hartree): -439.076439
Free energy at 298.15 K (Hartree): -439.12245
Heat capacity at 298.15 K (cal/mol K): 33.711
Atomization energy at 0 K (kcal/mol): -1751.232664421
Atomization energy at 298.15 K (kcal/mol): -1761.2734359301
Atomization enthalpy at 298.15 K (kcal/mol): -1771.348720434
Atomization free energy at 298.15 K (kcal/mol): -1630.421494196