Molecule SMILES: CCN=C1OCC1CC
Rotational constants A, B, C (GHz): 2.21115, 1.10082, 0.79687
Dipole moment mu (Debye): 1.9764
Isotropic polarizability alpha (Bohr^3): 86.39
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 1535.3227
Zero-point vibrational energy (Hartree): 0.193215
Internal energy at 0 K (Hartree): -404.355903
Internal energy at 298.15 K (Hartree): -404.345669
Enthalpy at 298.15 K (Hartree): -404.344725
Free energy at 298.15 K (Hartree): -404.392496
Heat capacity at 298.15 K (cal/mol K): 36.274
Atomization energy at 0 K (kcal/mol): -2056.03951359
Atomization energy at 298.15 K (kcal/mol): -2069.170139415
Atomization enthalpy at 298.15 K (kcal/mol): -2081.618035448
Atomization free energy at 298.15 K (kcal/mol): -1909.382502673