Molecule SMILES: CCN=C1NC2CC2O1
Rotational constants A, B, C (GHz): 4.66212, 0.98339, 0.9123
Dipole moment mu (Debye): 3.1252
Isotropic polarizability alpha (Bohr^3): 79.47
HOMO energy (Hartree): -0.2158
LUMO energy (Hartree): 0.0541
HOMO-LUMO gap (Hartree): 0.2698
Electronic spatial extent r2 (Bohr^2): 1350.3708
Zero-point vibrational energy (Hartree): 0.160154
Internal energy at 0 K (Hartree): -419.205138
Internal energy at 298.15 K (Hartree): -419.196661
Enthalpy at 298.15 K (Hartree): -419.195717
Free energy at 298.15 K (Hartree): -419.239276
Heat capacity at 298.15 K (cal/mol K): 31.886
Atomization energy at 0 K (kcal/mol): -1813.171567775
Atomization energy at 298.15 K (kcal/mol): -1824.738441172
Atomization enthalpy at 298.15 K (kcal/mol): -1835.40734919
Atomization free energy at 298.15 K (kcal/mol): -1684.722358002