Molecule SMILES: CCN=C1OCC2CC12
Rotational constants A, B, C (GHz): 4.36791, 0.95073, 0.84876
Dipole moment mu (Debye): 2.8197
Isotropic polarizability alpha (Bohr^3): 83.89
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 1434.0342
Zero-point vibrational energy (Hartree): 0.171789
Internal energy at 0 K (Hartree): -403.158505
Internal energy at 298.15 K (Hartree): -403.149872
Enthalpy at 298.15 K (Hartree): -403.148928
Free energy at 298.15 K (Hartree): -403.192808
Heat capacity at 298.15 K (cal/mol K): 32.232
Atomization energy at 0 K (kcal/mol): -1932.513111922
Atomization energy at 298.15 K (kcal/mol): -1944.871274168
Atomization enthalpy at 298.15 K (kcal/mol): -1956.133178191
Atomization free energy at 298.15 K (kcal/mol): -1797.790067167