Molecule SMILES: CCC1C(OC)C1(C)C
Rotational constants A, B, C (GHz): 1.75564, 1.31545, 0.96167
Dipole moment mu (Debye): 0.904
Isotropic polarizability alpha (Bohr^3): 90.69
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.3107
Electronic spatial extent r2 (Bohr^2): 1440.5048
Zero-point vibrational energy (Hartree): 0.225795
Internal energy at 0 K (Hartree): -389.477961
Internal energy at 298.15 K (Hartree): -389.466488
Enthalpy at 298.15 K (Hartree): -389.465544
Free energy at 298.15 K (Hartree): -389.514234
Heat capacity at 298.15 K (cal/mol K): 41.617
Atomization energy at 0 K (kcal/mol): -2280.893558542
Atomization energy at 298.15 K (kcal/mol): -2295.9129864571
Atomization enthalpy at 298.15 K (kcal/mol): -2310.139870505
Atomization free energy at 298.15 K (kcal/mol): -2114.287409006