Molecule SMILES: CCC(C)CC1CC1O
Rotational constants A, B, C (GHz): 3.6321, 0.70689, 0.64025
Dipole moment mu (Debye): 1.2851
Isotropic polarizability alpha (Bohr^3): 89.76
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0812
HOMO-LUMO gap (Hartree): 0.3319
Electronic spatial extent r2 (Bohr^2): 1858.5009
Zero-point vibrational energy (Hartree): 0.22698
Internal energy at 0 K (Hartree): -389.481063
Internal energy at 298.15 K (Hartree): -389.469987
Enthalpy at 298.15 K (Hartree): -389.469043
Free energy at 298.15 K (Hartree): -389.517835
Heat capacity at 298.15 K (cal/mol K): 40.831
Atomization energy at 0 K (kcal/mol): -2282.8400914601
Atomization energy at 298.15 K (kcal/mol): -2298.1086404481
Atomization enthalpy at 298.15 K (kcal/mol): -2312.335524496
Atomization free energy at 298.15 K (kcal/mol): -2116.5470689151