Molecule SMILES: N=C1CCOC(=O)CO1
Rotational constants A, B, C (GHz): 3.33358, 1.30823, 1.00477
Dipole moment mu (Debye): 1.7865
Isotropic polarizability alpha (Bohr^3): 67.11
HOMO energy (Hartree): -0.268
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.2607
Electronic spatial extent r2 (Bohr^2): 1129.254
Zero-point vibrational energy (Hartree): 0.125287
Internal energy at 0 K (Hartree): -475.053384
Internal energy at 298.15 K (Hartree): -475.045436
Enthalpy at 298.15 K (Hartree): -475.044492
Free energy at 298.15 K (Hartree): -475.086704
Heat capacity at 298.15 K (cal/mol K): 29.059
Atomization energy at 0 K (kcal/mol): -1593.882272635
Atomization energy at 298.15 K (kcal/mol): -1603.114812552
Atomization enthalpy at 298.15 K (kcal/mol): -1612.004732555
Atomization free energy at 298.15 K (kcal/mol): -1484.772262733