Molecule SMILES: CC1CC1(C)C1CO1
Rotational constants A, B, C (GHz): 3.85753, 1.40736, 1.23235
Dipole moment mu (Debye): 1.867
Isotropic polarizability alpha (Bohr^3): 75.05
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): 0.0889
HOMO-LUMO gap (Hartree): 0.3448
Electronic spatial extent r2 (Bohr^2): 1069.0984
Zero-point vibrational energy (Hartree): 0.175521
Internal energy at 0 K (Hartree): -348.973209
Internal energy at 298.15 K (Hartree): -348.964392
Enthalpy at 298.15 K (Hartree): -348.963448
Free energy at 298.15 K (Hartree): -349.006618
Heat capacity at 298.15 K (cal/mol K): 32.733
Atomization energy at 0 K (kcal/mol): -1868.69042655
Atomization energy at 298.15 K (kcal/mol): -1880.93312714
Atomization enthalpy at 298.15 K (kcal/mol): -1892.195658672
Atomization free energy at 298.15 K (kcal/mol): -1736.1561331871