Molecule SMILES: COCC(=O)C(=N)OC
Rotational constants A, B, C (GHz): 4.318, 0.81821, 0.72301
Dipole moment mu (Debye): 3.6329
Isotropic polarizability alpha (Bohr^3): 71.35
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0595
HOMO-LUMO gap (Hartree): 0.1792
Electronic spatial extent r2 (Bohr^2): 1578.2106
Zero-point vibrational energy (Hartree): 0.144499
Internal energy at 0 K (Hartree): -476.215162
Internal energy at 298.15 K (Hartree): -476.204924
Enthalpy at 298.15 K (Hartree): -476.20398
Free energy at 298.15 K (Hartree): -476.251497
Heat capacity at 298.15 K (cal/mol K): 34.878
Atomization energy at 0 K (kcal/mol): -1695.0568037231
Atomization energy at 298.15 K (kcal/mol): -1704.629453518
Atomization enthalpy at 298.15 K (kcal/mol): -1714.7053655311
Atomization free energy at 298.15 K (kcal/mol): -1574.467771684