Molecule SMILES: CN1C2C1C1(CN1)C2O
Rotational constants A, B, C (GHz): 2.67358, 1.44134, 1.14614
Dipole moment mu (Debye): 3.6748
Isotropic polarizability alpha (Bohr^3): 76.99
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3028
Electronic spatial extent r2 (Bohr^2): 1136.8162
Zero-point vibrational energy (Hartree): 0.15898
Internal energy at 0 K (Hartree): -419.118718
Internal energy at 298.15 K (Hartree): -419.110256
Enthalpy at 298.15 K (Hartree): -419.109312
Free energy at 298.15 K (Hartree): -419.15159
Heat capacity at 298.15 K (cal/mol K): 32.784
Atomization energy at 0 K (kcal/mol): -1758.942239995
Atomization energy at 298.15 K (kcal/mol): -1770.518526027
Atomization enthalpy at 298.15 K (kcal/mol): -1781.187434045
Atomization free energy at 298.15 K (kcal/mol): -1629.698603828