Molecule SMILES: CC1OC(OC1=N)C=O
Rotational constants A, B, C (GHz): 3.252, 1.17765, 0.94318
Dipole moment mu (Debye): 1.3376
Isotropic polarizability alpha (Bohr^3): 67.66
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): -0.05
HOMO-LUMO gap (Hartree): 0.2085
Electronic spatial extent r2 (Bohr^2): 1217.8384
Zero-point vibrational energy (Hartree): 0.122547
Internal energy at 0 K (Hartree): -475.041825
Internal energy at 298.15 K (Hartree): -475.033144
Enthalpy at 298.15 K (Hartree): -475.0322
Free energy at 298.15 K (Hartree): -475.076196
Heat capacity at 298.15 K (cal/mol K): 30.62
Atomization energy at 0 K (kcal/mol): -1586.6288961041
Atomization energy at 298.15 K (kcal/mol): -1595.401471924
Atomization enthalpy at 298.15 K (kcal/mol): -1604.291391927
Atomization free energy at 298.15 K (kcal/mol): -1478.178398161