Molecule SMILES: CN=C1OCC1O
Rotational constants A, B, C (GHz): 5.01284, 2.06468, 1.57191
Dipole moment mu (Debye): 0.7173
Isotropic polarizability alpha (Bohr^3): 56.55
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.273
Electronic spatial extent r2 (Bohr^2): 779.0213
Zero-point vibrational energy (Hartree): 0.112496
Internal energy at 0 K (Hartree): -361.696319
Internal energy at 298.15 K (Hartree): -361.688763
Enthalpy at 298.15 K (Hartree): -361.687818
Free energy at 298.15 K (Hartree): -361.728452
Heat capacity at 298.15 K (cal/mol K): 25.46
Atomization energy at 0 K (kcal/mol): -1314.192726209
Atomization energy at 298.15 K (kcal/mol): -1321.893516657
Atomization enthalpy at 298.15 K (kcal/mol): -1329.598072159
Atomization free energy at 298.15 K (kcal/mol): -1222.848123606