Molecule SMILES: OC12CCC1CCC=C2
Rotational constants A, B, C (GHz): 2.49954, 1.67276, 1.26071
Dipole moment mu (Debye): 1.1518
Isotropic polarizability alpha (Bohr^3): 83.47
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 1082.0623
Zero-point vibrational energy (Hartree): 0.184135
Internal energy at 0 K (Hartree): -387.095592
Internal energy at 298.15 K (Hartree): -387.087468
Enthalpy at 298.15 K (Hartree): -387.086523
Free energy at 298.15 K (Hartree): -387.127826
Heat capacity at 298.15 K (cal/mol K): 32.955
Atomization energy at 0 K (kcal/mol): -2041.6388095491
Atomization energy at 298.15 K (kcal/mol): -2055.2055541291
Atomization enthalpy at 298.15 K (kcal/mol): -2067.059826648
Atomization free energy at 298.15 K (kcal/mol): -1899.2400747061