Molecule SMILES: CC1(C)CC1CCO
Rotational constants A, B, C (GHz): 4.49808, 0.92475, 0.86975
Dipole moment mu (Debye): 1.2725
Isotropic polarizability alpha (Bohr^3): 79.31
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.3393
Electronic spatial extent r2 (Bohr^2): 1417.8267
Zero-point vibrational energy (Hartree): 0.198311
Internal energy at 0 K (Hartree): -350.196099
Internal energy at 298.15 K (Hartree): -350.186144
Enthalpy at 298.15 K (Hartree): -350.1852
Free energy at 298.15 K (Hartree): -350.230775
Heat capacity at 298.15 K (cal/mol K): 36.368
Atomization energy at 0 K (kcal/mol): -2008.2132876461
Atomization energy at 298.15 K (kcal/mol): -2021.5189884821
Atomization enthalpy at 298.15 K (kcal/mol): -2033.967512024
Atomization free energy at 298.15 K (kcal/mol): -1863.1030864141