Molecule SMILES: CN=C1OC(C=O)C1O
Rotational constants A, B, C (GHz): 2.71424, 1.2545, 1.10509
Dipole moment mu (Debye): 2.6409
Isotropic polarizability alpha (Bohr^3): 69.17
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): -0.0648
HOMO-LUMO gap (Hartree): 0.1931
Electronic spatial extent r2 (Bohr^2): 1158.9352
Zero-point vibrational energy (Hartree): 0.121727
Internal energy at 0 K (Hartree): -475.008858
Internal energy at 298.15 K (Hartree): -474.999558
Enthalpy at 298.15 K (Hartree): -474.998614
Free energy at 298.15 K (Hartree): -475.044197
Heat capacity at 298.15 K (cal/mol K): 31.801
Atomization energy at 0 K (kcal/mol): -1565.941806901
Atomization energy at 298.15 K (kcal/mol): -1574.32595465
Atomization enthalpy at 298.15 K (kcal/mol): -1583.215874653
Atomization free energy at 298.15 K (kcal/mol): -1458.09873767