Molecule SMILES: CC1=C2CC(O)C2CC1
Rotational constants A, B, C (GHz): 2.49751, 1.46078, 1.15927
Dipole moment mu (Debye): 1.4172
Isotropic polarizability alpha (Bohr^3): 86.45
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2424
Electronic spatial extent r2 (Bohr^2): 1164.8927
Zero-point vibrational energy (Hartree): 0.183071
Internal energy at 0 K (Hartree): -387.0804
Internal energy at 298.15 K (Hartree): -387.071793
Enthalpy at 298.15 K (Hartree): -387.070848
Free energy at 298.15 K (Hartree): -387.113361
Heat capacity at 298.15 K (cal/mol K): 33.767
Atomization energy at 0 K (kcal/mol): -2032.105692821
Atomization energy at 298.15 K (kcal/mol): -2045.3693505541
Atomization enthalpy at 298.15 K (kcal/mol): -2057.223623073
Atomization free energy at 298.15 K (kcal/mol): -1890.1631570211