Molecule SMILES: O=C1CC23CC2(CC3)C1
Rotational constants A, B, C (GHz): 3.51289, 1.38442, 1.26913
Dipole moment mu (Debye): 2.517
Isotropic polarizability alpha (Bohr^3): 78.44
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1051.4545
Zero-point vibrational energy (Hartree): 0.160479
Internal energy at 0 K (Hartree): -385.88841
Internal energy at 298.15 K (Hartree): -385.881062
Enthalpy at 298.15 K (Hartree): -385.880117
Free energy at 298.15 K (Hartree): -385.920113
Heat capacity at 298.15 K (cal/mol K): 30.044
Atomization energy at 0 K (kcal/mol): -1911.9728598251
Atomization energy at 298.15 K (kcal/mol): -1924.2494459011
Atomization enthalpy at 298.15 K (kcal/mol): -1934.91772641
Atomization free energy at 298.15 K (kcal/mol): -1782.6118794751