Molecule SMILES: CCC1CCC(C)(C)O1
Rotational constants A, B, C (GHz): 2.63733, 1.09068, 0.96688
Dipole moment mu (Debye): 1.2872
Isotropic polarizability alpha (Bohr^3): 89.12
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.3171
Electronic spatial extent r2 (Bohr^2): 1424.39
Zero-point vibrational energy (Hartree): 0.227842
Internal energy at 0 K (Hartree): -389.524318
Internal energy at 298.15 K (Hartree): -389.513992
Enthalpy at 298.15 K (Hartree): -389.513048
Free energy at 298.15 K (Hartree): -389.559752
Heat capacity at 298.15 K (cal/mol K): 39.326
Atomization energy at 0 K (kcal/mol): -2309.9829932551
Atomization energy at 298.15 K (kcal/mol): -2325.7221739931
Atomization enthalpy at 298.15 K (kcal/mol): -2339.949058041
Atomization free energy at 298.15 K (kcal/mol): -2142.8503636681