Molecule SMILES: CCN1C2CC1(C)C2O
Rotational constants A, B, C (GHz): 2.16757, 1.35944, 1.2673
Dipole moment mu (Debye): 1.9211
Isotropic polarizability alpha (Bohr^3): 84.24
HOMO energy (Hartree): -0.1968
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.27
Electronic spatial extent r2 (Bohr^2): 1203.2156
Zero-point vibrational energy (Hartree): 0.192207
Internal energy at 0 K (Hartree): -404.273951
Internal energy at 298.15 K (Hartree): -404.264204
Enthalpy at 298.15 K (Hartree): -404.26326
Free energy at 298.15 K (Hartree): -404.308524
Heat capacity at 298.15 K (cal/mol K): 36.996
Atomization energy at 0 K (kcal/mol): -2004.613896022
Atomization energy at 298.15 K (kcal/mol): -2018.0501187301
Atomization enthalpy at 298.15 K (kcal/mol): -2030.498014763
Atomization free energy at 298.15 K (kcal/mol): -1856.689316925