Molecule SMILES: CN=C1OCC(=O)C1O
Rotational constants A, B, C (GHz): 3.02796, 1.29396, 0.95221
Dipole moment mu (Debye): 2.6882
Isotropic polarizability alpha (Bohr^3): 69.03
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): -0.053
HOMO-LUMO gap (Hartree): 0.2015
Electronic spatial extent r2 (Bohr^2): 1198.5968
Zero-point vibrational energy (Hartree): 0.122254
Internal energy at 0 K (Hartree): -475.036008
Internal energy at 298.15 K (Hartree): -475.027032
Enthalpy at 298.15 K (Hartree): -475.026088
Free energy at 298.15 K (Hartree): -475.070372
Heat capacity at 298.15 K (cal/mol K): 31.535
Atomization energy at 0 K (kcal/mol): -1582.978676251
Atomization energy at 298.15 K (kcal/mol): -1591.5661369161
Atomization enthalpy at 298.15 K (kcal/mol): -1600.456056919
Atomization free energy at 298.15 K (kcal/mol): -1474.523785745