Molecule SMILES: CC1CCC1C1(C)CO1
Rotational constants A, B, C (GHz): 2.55298, 1.3255, 1.14358
Dipole moment mu (Debye): 1.6891
Isotropic polarizability alpha (Bohr^3): 84.9
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.3377
Electronic spatial extent r2 (Bohr^2): 1223.1506
Zero-point vibrational energy (Hartree): 0.204869
Internal energy at 0 K (Hartree): -388.26863
Internal energy at 298.15 K (Hartree): -388.259129
Enthalpy at 298.15 K (Hartree): -388.258185
Free energy at 298.15 K (Hartree): -388.302545
Heat capacity at 298.15 K (cal/mol K): 36.55
Atomization energy at 0 K (kcal/mol): -2149.879091977
Atomization energy at 298.15 K (kcal/mol): -2164.3588621521
Atomization enthalpy at 298.15 K (kcal/mol): -2177.39975419
Atomization free energy at 298.15 K (kcal/mol): -1995.1642379911