Molecule SMILES: CCC1CC=CCCO1
Rotational constants A, B, C (GHz): 2.99478, 1.13889, 0.87822
Dipole moment mu (Debye): 0.8175
Isotropic polarizability alpha (Bohr^3): 88.06
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2527
Electronic spatial extent r2 (Bohr^2): 1399.6788
Zero-point vibrational energy (Hartree): 0.20657
Internal energy at 0 K (Hartree): -388.303353
Internal energy at 298.15 K (Hartree): -388.294018
Enthalpy at 298.15 K (Hartree): -388.293074
Free energy at 298.15 K (Hartree): -388.337627
Heat capacity at 298.15 K (cal/mol K): 35.523
Atomization energy at 0 K (kcal/mol): -2171.6680869841
Atomization energy at 298.15 K (kcal/mol): -2186.2520236531
Atomization enthalpy at 298.15 K (kcal/mol): -2199.292915691
Atomization free energy at 298.15 K (kcal/mol): -2017.1785087291