Molecule SMILES: OC12CCC3CC1C2C3
Rotational constants A, B, C (GHz): 2.68571, 1.74899, 1.49638
Dipole moment mu (Debye): 1.4017
Isotropic polarizability alpha (Bohr^3): 80.34
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.3141
Electronic spatial extent r2 (Bohr^2): 988.0905
Zero-point vibrational energy (Hartree): 0.186274
Internal energy at 0 K (Hartree): -387.11064
Internal energy at 298.15 K (Hartree): -387.103352
Enthalpy at 298.15 K (Hartree): -387.102408
Free energy at 298.15 K (Hartree): -387.141792
Heat capacity at 298.15 K (cal/mol K): 30.89
Atomization energy at 0 K (kcal/mol): -2051.081564981
Atomization energy at 298.15 K (kcal/mol): -2065.172907085
Atomization enthalpy at 298.15 K (kcal/mol): -2077.027807113
Atomization free energy at 298.15 K (kcal/mol): -1908.0038654001