Molecule SMILES: CCN1CC2(C1)OC2C
Rotational constants A, B, C (GHz): 4.06364, 0.85295, 0.78867
Dipole moment mu (Debye): 2.3254
Isotropic polarizability alpha (Bohr^3): 84.53
HOMO energy (Hartree): -0.2131
LUMO energy (Hartree): 0.0846
HOMO-LUMO gap (Hartree): 0.2977
Electronic spatial extent r2 (Bohr^2): 1562.6036
Zero-point vibrational energy (Hartree): 0.192089
Internal energy at 0 K (Hartree): -404.309178
Internal energy at 298.15 K (Hartree): -404.299423
Enthalpy at 298.15 K (Hartree): -404.298479
Free energy at 298.15 K (Hartree): -404.344015
Heat capacity at 298.15 K (cal/mol K): 36.091
Atomization energy at 0 K (kcal/mol): -2026.719155565
Atomization energy at 298.15 K (kcal/mol): -2040.1503582011
Atomization enthalpy at 298.15 K (kcal/mol): -2052.598254234
Atomization free energy at 298.15 K (kcal/mol): -1878.960238844