Molecule SMILES: CC12CC1CCC=C2
Rotational constants A, B, C (GHz): 3.24794, 2.00279, 1.54846
Dipole moment mu (Debye): 0.2862
Isotropic polarizability alpha (Bohr^3): 80.19
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.252
Electronic spatial extent r2 (Bohr^2): 916.2359
Zero-point vibrational energy (Hartree): 0.178964
Internal energy at 0 K (Hartree): -311.877911
Internal energy at 298.15 K (Hartree): -311.870448
Enthalpy at 298.15 K (Hartree): -311.869504
Free energy at 298.15 K (Hartree): -311.909107
Heat capacity at 298.15 K (cal/mol K): 29.969
Atomization energy at 0 K (kcal/mol): -1945.565926631
Atomization energy at 298.15 K (kcal/mol): -1958.6589019161
Atomization enthalpy at 298.15 K (kcal/mol): -1969.921433448
Atomization free energy at 298.15 K (kcal/mol): -1811.8989795231