Molecule SMILES: N=C1OCC1COC=O
Rotational constants A, B, C (GHz): 3.46513, 1.00692, 0.81817
Dipole moment mu (Debye): 5.3661
Isotropic polarizability alpha (Bohr^3): 67.22
HOMO energy (Hartree): -0.2746
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.284
Electronic spatial extent r2 (Bohr^2): 1330.4584
Zero-point vibrational energy (Hartree): 0.123614
Internal energy at 0 K (Hartree): -475.033309
Internal energy at 298.15 K (Hartree): -475.024696
Enthalpy at 298.15 K (Hartree): -475.023752
Free energy at 298.15 K (Hartree): -475.068003
Heat capacity at 298.15 K (cal/mol K): 29.862
Atomization energy at 0 K (kcal/mol): -1581.28502946
Atomization energy at 298.15 K (kcal/mol): -1590.100275892
Atomization enthalpy at 298.15 K (kcal/mol): -1598.990195895
Atomization free energy at 298.15 K (kcal/mol): -1473.037216924