Molecule SMILES: COCC12CN1CCC2
Rotational constants A, B, C (GHz): 3.90544, 0.96558, 0.87869
Dipole moment mu (Debye): 0.7778
Isotropic polarizability alpha (Bohr^3): 82.77
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0822
HOMO-LUMO gap (Hartree): 0.3107
Electronic spatial extent r2 (Bohr^2): 1425.5586
Zero-point vibrational energy (Hartree): 0.195041
Internal energy at 0 K (Hartree): -404.324031
Internal energy at 298.15 K (Hartree): -404.314998
Enthalpy at 298.15 K (Hartree): -404.314054
Free energy at 298.15 K (Hartree): -404.358224
Heat capacity at 298.15 K (cal/mol K): 33.94
Atomization energy at 0 K (kcal/mol): -2036.039546742
Atomization energy at 298.15 K (kcal/mol): -2049.923810876
Atomization enthalpy at 298.15 K (kcal/mol): -2062.371706909
Atomization free energy at 298.15 K (kcal/mol): -1887.876514225