Molecule SMILES: CC1N=COC1OC=O
Rotational constants A, B, C (GHz): 3.07955, 1.18633, 0.93952
Dipole moment mu (Debye): 3.0866
Isotropic polarizability alpha (Bohr^3): 66.64
HOMO energy (Hartree): -0.2749
LUMO energy (Hartree): -0.0099
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 1215.4086
Zero-point vibrational energy (Hartree): 0.123743
Internal energy at 0 K (Hartree): -475.061693
Internal energy at 298.15 K (Hartree): -475.053285
Enthalpy at 298.15 K (Hartree): -475.052341
Free energy at 298.15 K (Hartree): -475.095834
Heat capacity at 298.15 K (cal/mol K): 29.529
Atomization energy at 0 K (kcal/mol): -1599.096244916
Atomization energy at 298.15 K (kcal/mol): -1608.040130693
Atomization enthalpy at 298.15 K (kcal/mol): -1616.930050696
Atomization free energy at 298.15 K (kcal/mol): -1490.501419903