Molecule SMILES: CC1CCC=CC1CO
Rotational constants A, B, C (GHz): 2.59264, 1.22232, 0.97784
Dipole moment mu (Debye): 1.374
Isotropic polarizability alpha (Bohr^3): 86.91
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2643
Electronic spatial extent r2 (Bohr^2): 1312.0675
Zero-point vibrational energy (Hartree): 0.206921
Internal energy at 0 K (Hartree): -388.305959
Internal energy at 298.15 K (Hartree): -388.296618
Enthalpy at 298.15 K (Hartree): -388.295674
Free energy at 298.15 K (Hartree): -388.339621
Heat capacity at 298.15 K (cal/mol K): 36.253
Atomization energy at 0 K (kcal/mol): -2173.303375438
Atomization energy at 298.15 K (kcal/mol): -2187.8835470531
Atomization enthalpy at 298.15 K (kcal/mol): -2200.924439091
Atomization free energy at 298.15 K (kcal/mol): -2018.4297616751