Molecule SMILES: CN=C1OC(=O)CC1O
Rotational constants A, B, C (GHz): 2.29292, 1.49701, 0.93913
Dipole moment mu (Debye): 1.6283
Isotropic polarizability alpha (Bohr^3): 68.72
HOMO energy (Hartree): -0.2733
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.2549
Electronic spatial extent r2 (Bohr^2): 1201.043
Zero-point vibrational energy (Hartree): 0.123418
Internal energy at 0 K (Hartree): -475.07218
Internal energy at 298.15 K (Hartree): -475.063521
Enthalpy at 298.15 K (Hartree): -475.062576
Free energy at 298.15 K (Hartree): -475.106076
Heat capacity at 298.15 K (cal/mol K): 30.995
Atomization energy at 0 K (kcal/mol): -1605.6769317991
Atomization energy at 298.15 K (kcal/mol): -1614.463312817
Atomization enthalpy at 298.15 K (kcal/mol): -1623.352605311
Atomization free energy at 298.15 K (kcal/mol): -1496.928367081