Molecule SMILES: CCOC(=N)NC=O
Rotational constants A, B, C (GHz): 7.15861, 0.95912, 0.85482
Dipole moment mu (Debye): 3.9257
Isotropic polarizability alpha (Bohr^3): 64.54
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): -0.0127
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 1307.4714
Zero-point vibrational energy (Hartree): 0.130023
Internal energy at 0 K (Hartree): -417.101468
Internal energy at 298.15 K (Hartree): -417.092779
Enthalpy at 298.15 K (Hartree): -417.091835
Free energy at 298.15 K (Hartree): -417.135385
Heat capacity at 298.15 K (cal/mol K): 29.953
Atomization energy at 0 K (kcal/mol): -1515.632527844
Atomization energy at 298.15 K (kcal/mol): -1524.3994560831
Atomization enthalpy at 298.15 K (kcal/mol): -1533.290003595
Atomization free energy at 298.15 K (kcal/mol): -1409.286695087