Molecule SMILES: CN=C1OCC(=O)C1C
Rotational constants A, B, C (GHz): 3.0117, 1.26474, 0.92869
Dipole moment mu (Debye): 1.1844
Isotropic polarizability alpha (Bohr^3): 75.47
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0382
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 1253.1988
Zero-point vibrational energy (Hartree): 0.145936
Internal energy at 0 K (Hartree): -439.12173
Internal energy at 298.15 K (Hartree): -439.112345
Enthalpy at 298.15 K (Hartree): -439.111401
Free energy at 298.15 K (Hartree): -439.15684
Heat capacity at 298.15 K (cal/mol K): 32.889
Atomization energy at 0 K (kcal/mol): -1773.1032355981
Atomization energy at 298.15 K (kcal/mol): -1783.211778079
Atomization enthalpy at 298.15 K (kcal/mol): -1793.287690092
Atomization free energy at 298.15 K (kcal/mol): -1652.001528706