Molecule SMILES: CCCC12CCC1CO2
Rotational constants A, B, C (GHz): 3.34326, 1.00049, 0.89344
Dipole moment mu (Debye): 1.5112
Isotropic polarizability alpha (Bohr^3): 85.74
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.3106
Electronic spatial extent r2 (Bohr^2): 1441.289
Zero-point vibrational energy (Hartree): 0.205532
Internal energy at 0 K (Hartree): -388.269369
Internal energy at 298.15 K (Hartree): -388.260006
Enthalpy at 298.15 K (Hartree): -388.259062
Free energy at 298.15 K (Hartree): -388.304071
Heat capacity at 298.15 K (cal/mol K): 35.195
Atomization energy at 0 K (kcal/mol): -2150.342821128
Atomization energy at 298.15 K (kcal/mol): -2164.9091875451
Atomization enthalpy at 298.15 K (kcal/mol): -2177.950079583
Atomization free energy at 298.15 K (kcal/mol): -1996.1218167251