Molecule SMILES: OC12CC(C1)CCC=C2
Rotational constants A, B, C (GHz): 2.66433, 1.64736, 1.24695
Dipole moment mu (Debye): 1.3508
Isotropic polarizability alpha (Bohr^3): 82.64
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 1073.7097
Zero-point vibrational energy (Hartree): 0.184414
Internal energy at 0 K (Hartree): -387.087989
Internal energy at 298.15 K (Hartree): -387.080033
Enthalpy at 298.15 K (Hartree): -387.079089
Free energy at 298.15 K (Hartree): -387.119797
Heat capacity at 298.15 K (cal/mol K): 32.852
Atomization energy at 0 K (kcal/mol): -2036.867858622
Atomization energy at 298.15 K (kcal/mol): -2050.5400247141
Atomization enthalpy at 298.15 K (kcal/mol): -2062.394924742
Atomization free energy at 298.15 K (kcal/mol): -1894.201804945