Molecule SMILES: OC1C2C3C2C2C3CC12
Rotational constants A, B, C (GHz): 2.79963, 2.0397, 1.63288
Dipole moment mu (Debye): 1.3138
Isotropic polarizability alpha (Bohr^3): 76.69
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.3095
Electronic spatial extent r2 (Bohr^2): 890.1935
Zero-point vibrational energy (Hartree): 0.16248
Internal energy at 0 K (Hartree): -385.846479
Internal energy at 298.15 K (Hartree): -385.839992
Enthalpy at 298.15 K (Hartree): -385.839048
Free energy at 298.15 K (Hartree): -385.876894
Heat capacity at 298.15 K (cal/mol K): 28.075
Atomization energy at 0 K (kcal/mol): -1885.660779946
Atomization energy at 298.15 K (kcal/mol): -1898.4776512711
Atomization enthalpy at 298.15 K (kcal/mol): -1909.146559289
Atomization free energy at 298.15 K (kcal/mol): -1755.4915680041