Molecule SMILES: CC1CC(C)(C)CC1O
Rotational constants A, B, C (GHz): 2.43757, 1.26889, 1.102
Dipole moment mu (Debye): 1.2913
Isotropic polarizability alpha (Bohr^3): 88.19
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): 0.0665
HOMO-LUMO gap (Hartree): 0.326
Electronic spatial extent r2 (Bohr^2): 1294.1711
Zero-point vibrational energy (Hartree): 0.22836
Internal energy at 0 K (Hartree): -389.518795
Internal energy at 298.15 K (Hartree): -389.50864
Enthalpy at 298.15 K (Hartree): -389.507696
Free energy at 298.15 K (Hartree): -389.553057
Heat capacity at 298.15 K (cal/mol K): 39.941
Atomization energy at 0 K (kcal/mol): -2306.5172610481
Atomization energy at 298.15 K (kcal/mol): -2322.3637458251
Atomization enthalpy at 298.15 K (kcal/mol): -2336.590629873
Atomization free energy at 298.15 K (kcal/mol): -2138.6491909131