Molecule SMILES: O=C1C2CC3CC1CC23
Rotational constants A, B, C (GHz): 2.55282, 2.00166, 1.69066
Dipole moment mu (Debye): 3.1093
Isotropic polarizability alpha (Bohr^3): 77.44
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): -0.0087
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 901.3202
Zero-point vibrational energy (Hartree): 0.163442
Internal energy at 0 K (Hartree): -385.922184
Internal energy at 298.15 K (Hartree): -385.915805
Enthalpy at 298.15 K (Hartree): -385.914861
Free energy at 298.15 K (Hartree): -385.952668
Heat capacity at 298.15 K (cal/mol K): 27.258
Atomization energy at 0 K (kcal/mol): -1933.1663487911
Atomization energy at 298.15 K (kcal/mol): -1946.050991088
Atomization enthalpy at 298.15 K (kcal/mol): -1956.719899106
Atomization free energy at 298.15 K (kcal/mol): -1803.0404349701