Molecule SMILES: OC12CC1CCC=C2
Rotational constants A, B, C (GHz): 3.50136, 2.00705, 1.56487
Dipole moment mu (Debye): 1.2552
Isotropic polarizability alpha (Bohr^3): 72.5
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2449
Electronic spatial extent r2 (Bohr^2): 864.6115
Zero-point vibrational energy (Hartree): 0.155162
Internal energy at 0 K (Hartree): -347.80439
Internal energy at 298.15 K (Hartree): -347.797274
Enthalpy at 298.15 K (Hartree): -347.79633
Free energy at 298.15 K (Hartree): -347.835113
Heat capacity at 298.15 K (cal/mol K): 28.913
Atomization energy at 0 K (kcal/mol): -1763.097604593
Atomization energy at 298.15 K (kcal/mol): -1774.630592504
Atomization enthalpy at 298.15 K (kcal/mol): -1784.707132026
Atomization free energy at 298.15 K (kcal/mol): -1642.248783828