Molecule SMILES: CC1C(C)C1C1CCO1
Rotational constants A, B, C (GHz): 2.76213, 1.09468, 0.91366
Dipole moment mu (Debye): 1.6047
Isotropic polarizability alpha (Bohr^3): 86.58
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0817
HOMO-LUMO gap (Hartree): 0.3184
Electronic spatial extent r2 (Bohr^2): 1400.7941
Zero-point vibrational energy (Hartree): 0.205173
Internal energy at 0 K (Hartree): -388.261657
Internal energy at 298.15 K (Hartree): -388.251729
Enthalpy at 298.15 K (Hartree): -388.250785
Free energy at 298.15 K (Hartree): -388.297251
Heat capacity at 298.15 K (cal/mol K): 36.271
Atomization energy at 0 K (kcal/mol): -2145.5034717201
Atomization energy at 298.15 K (kcal/mol): -2159.7152955521
Atomization enthalpy at 298.15 K (kcal/mol): -2172.75618759
Atomization free energy at 298.15 K (kcal/mol): -1991.8422053451