Molecule SMILES: CCN1CC1C1CC1O
Rotational constants A, B, C (GHz): 3.89645, 0.83778, 0.7459
Dipole moment mu (Debye): 2.2121
Isotropic polarizability alpha (Bohr^3): 84.4
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.2905
Electronic spatial extent r2 (Bohr^2): 1591.8797
Zero-point vibrational energy (Hartree): 0.192881
Internal energy at 0 K (Hartree): -404.294995
Internal energy at 298.15 K (Hartree): -404.285127
Enthalpy at 298.15 K (Hartree): -404.284183
Free energy at 298.15 K (Hartree): -404.330387
Heat capacity at 298.15 K (cal/mol K): 36.706
Atomization energy at 0 K (kcal/mol): -2017.819195418
Atomization energy at 298.15 K (kcal/mol): -2031.1794895371
Atomization enthalpy at 298.15 K (kcal/mol): -2043.62738557
Atomization free energy at 298.15 K (kcal/mol): -1870.408546192