Molecule SMILES: C1OC1C1(CN1)C1CO1
Rotational constants A, B, C (GHz): 2.83051, 1.40323, 1.0965
Dipole moment mu (Debye): 1.6506
Isotropic polarizability alpha (Bohr^3): 70.96
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3253
Electronic spatial extent r2 (Bohr^2): 1122.3888
Zero-point vibrational energy (Hartree): 0.147327
Internal energy at 0 K (Hartree): -439.003439
Internal energy at 298.15 K (Hartree): -438.995138
Enthalpy at 298.15 K (Hartree): -438.994193
Free energy at 298.15 K (Hartree): -439.036941
Heat capacity at 298.15 K (cal/mol K): 30.776
Atomization energy at 0 K (kcal/mol): -1698.8745684791
Atomization energy at 298.15 K (kcal/mol): -1709.6633307161
Atomization enthalpy at 298.15 K (kcal/mol): -1719.73861522
Atomization free energy at 298.15 K (kcal/mol): -1576.763827115