Molecule SMILES: COCC1C(C)N1C
Rotational constants A, B, C (GHz): 3.52717, 1.20013, 1.08613
Dipole moment mu (Debye): 2.2473
Isotropic polarizability alpha (Bohr^3): 76.29
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): 0.0768
HOMO-LUMO gap (Hartree): 0.2909
Electronic spatial extent r2 (Bohr^2): 1215.1661
Zero-point vibrational energy (Hartree): 0.186532
Internal energy at 0 K (Hartree): -366.215538
Internal energy at 298.15 K (Hartree): -366.205676
Enthalpy at 298.15 K (Hartree): -366.204732
Free energy at 298.15 K (Hartree): -366.250487
Heat capacity at 298.15 K (cal/mol K): 34.643
Atomization energy at 0 K (kcal/mol): -1871.807263753
Atomization energy at 298.15 K (kcal/mol): -1884.282142673
Atomization enthalpy at 298.15 K (kcal/mol): -1896.13767021
Atomization free energy at 298.15 K (kcal/mol): -1733.245746445