Molecule SMILES: CCC1(OC)C2CCC12
Rotational constants A, B, C (GHz): 2.3084, 1.423, 1.08656
Dipole moment mu (Debye): 1.0179
Isotropic polarizability alpha (Bohr^3): 85.56
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0846
HOMO-LUMO gap (Hartree): 0.3232
Electronic spatial extent r2 (Bohr^2): 1250.1121
Zero-point vibrational energy (Hartree): 0.204707
Internal energy at 0 K (Hartree): -388.250638
Internal energy at 298.15 K (Hartree): -388.240956
Enthalpy at 298.15 K (Hartree): -388.240012
Free energy at 298.15 K (Hartree): -388.285013
Heat capacity at 298.15 K (cal/mol K): 36.66
Atomization energy at 0 K (kcal/mol): -2138.588950049
Atomization energy at 298.15 K (kcal/mol): -2152.955141095
Atomization enthalpy at 298.15 K (kcal/mol): -2165.996033133
Atomization free energy at 298.15 K (kcal/mol): -1984.162750203