Molecule SMILES: N=C1OCOC1CC=O
Rotational constants A, B, C (GHz): 3.16523, 1.08626, 0.88252
Dipole moment mu (Debye): 1.9919
Isotropic polarizability alpha (Bohr^3): 66.95
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): -0.031
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 1269.3478
Zero-point vibrational energy (Hartree): 0.123484
Internal energy at 0 K (Hartree): -475.038858
Internal energy at 298.15 K (Hartree): -475.030355
Enthalpy at 298.15 K (Hartree): -475.029411
Free energy at 298.15 K (Hartree): -475.073389
Heat capacity at 298.15 K (cal/mol K): 29.529
Atomization energy at 0 K (kcal/mol): -1584.7670769011
Atomization energy at 298.15 K (kcal/mol): -1593.651349323
Atomization enthalpy at 298.15 K (kcal/mol): -1602.541269326
Atomization free energy at 298.15 K (kcal/mol): -1476.416980398