Molecule SMILES: C1CC1C1CO1
Rotational constants A, B, C (GHz): 10.07023, 2.28283, 2.06299
Dipole moment mu (Debye): 1.8416
Isotropic polarizability alpha (Bohr^3): 53.86
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): 0.0938
HOMO-LUMO gap (Hartree): 0.3534
Electronic spatial extent r2 (Bohr^2): 624.9793
Zero-point vibrational energy (Hartree): 0.119787
Internal energy at 0 K (Hartree): -270.392715
Internal energy at 298.15 K (Hartree): -270.386836
Enthalpy at 298.15 K (Hartree): -270.385891
Free energy at 298.15 K (Hartree): -270.422223
Heat capacity at 298.15 K (cal/mol K): 21.36
Atomization energy at 0 K (kcal/mol): -1312.806558828
Atomization energy at 298.15 K (kcal/mol): -1321.5603093781
Atomization enthalpy at 298.15 K (kcal/mol): -1329.265492389
Atomization free energy at 298.15 K (kcal/mol): -1222.82051321