Molecule SMILES: CCC1C(C)C1(O)CO
Rotational constants A, B, C (GHz): 2.75029, 0.9656, 0.87883
Dipole moment mu (Debye): 0.5625
Isotropic polarizability alpha (Bohr^3): 82.38
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0566
HOMO-LUMO gap (Hartree): 0.3017
Electronic spatial extent r2 (Bohr^2): 1475.8749
Zero-point vibrational energy (Hartree): 0.202802
Internal energy at 0 K (Hartree): -425.412939
Internal energy at 298.15 K (Hartree): -425.40156
Enthalpy at 298.15 K (Hartree): -425.400615
Free energy at 298.15 K (Hartree): -425.449824
Heat capacity at 298.15 K (cal/mol K): 40.658
Atomization energy at 0 K (kcal/mol): -2103.7584354951
Atomization energy at 298.15 K (kcal/mol): -2117.0591162591
Atomization enthalpy at 298.15 K (kcal/mol): -2130.0993807881
Atomization free energy at 298.15 K (kcal/mol): -1950.651259567