Molecule SMILES: CC(C1CC1O)N1CC1
Rotational constants A, B, C (GHz): 2.85857, 1.08788, 0.90987
Dipole moment mu (Debye): 1.843
Isotropic polarizability alpha (Bohr^3): 82.85
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.3028
Electronic spatial extent r2 (Bohr^2): 1366.5095
Zero-point vibrational energy (Hartree): 0.1929
Internal energy at 0 K (Hartree): -404.295981
Internal energy at 298.15 K (Hartree): -404.286299
Enthalpy at 298.15 K (Hartree): -404.285355
Free energy at 298.15 K (Hartree): -404.330561
Heat capacity at 298.15 K (cal/mol K): 36.67
Atomization energy at 0 K (kcal/mol): -2018.4379192921
Atomization energy at 298.15 K (kcal/mol): -2031.914930085
Atomization enthalpy at 298.15 K (kcal/mol): -2044.362826118
Atomization free energy at 298.15 K (kcal/mol): -1870.5177327581