Molecule SMILES: CCC1C(C)C(C)C1O
Rotational constants A, B, C (GHz): 1.93811, 1.41388, 1.02445
Dipole moment mu (Debye): 1.4804
Isotropic polarizability alpha (Bohr^3): 87.86
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.056
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 1337.7087
Zero-point vibrational energy (Hartree): 0.227948
Internal energy at 0 K (Hartree): -389.488441
Internal energy at 298.15 K (Hartree): -389.477816
Enthalpy at 298.15 K (Hartree): -389.476872
Free energy at 298.15 K (Hartree): -389.523318
Heat capacity at 298.15 K (cal/mol K): 40.497
Atomization energy at 0 K (kcal/mol): -2287.4698528621
Atomization energy at 298.15 K (kcal/mol): -2303.0214084091
Atomization enthalpy at 298.15 K (kcal/mol): -2317.248292457
Atomization free energy at 298.15 K (kcal/mol): -2119.9877007621