Molecule SMILES: COC12CC1CCC2
Rotational constants A, B, C (GHz): 4.09241, 1.61138, 1.39361
Dipole moment mu (Debye): 0.998
Isotropic polarizability alpha (Bohr^3): 74.5
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0899
HOMO-LUMO gap (Hartree): 0.332
Electronic spatial extent r2 (Bohr^2): 976.5852
Zero-point vibrational energy (Hartree): 0.178145
Internal energy at 0 K (Hartree): -348.99822
Internal energy at 298.15 K (Hartree): -348.990417
Enthalpy at 298.15 K (Hartree): -348.989473
Free energy at 298.15 K (Hartree): -349.030113
Heat capacity at 298.15 K (cal/mol K): 30.22
Atomization energy at 0 K (kcal/mol): -1884.385054149
Atomization energy at 298.15 K (kcal/mol): -1897.264048865
Atomization enthalpy at 298.15 K (kcal/mol): -1908.526580397
Atomization free energy at 298.15 K (kcal/mol): -1750.899457142