Molecule SMILES: CCC1CC(O)C=C1C
Rotational constants A, B, C (GHz): 2.08521, 1.2349, 0.83833
Dipole moment mu (Debye): 2.0636
Isotropic polarizability alpha (Bohr^3): 88.48
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2551
Electronic spatial extent r2 (Bohr^2): 1455.1874
Zero-point vibrational energy (Hartree): 0.205121
Internal energy at 0 K (Hartree): -388.315253
Internal energy at 298.15 K (Hartree): -388.305213
Enthalpy at 298.15 K (Hartree): -388.304269
Free energy at 298.15 K (Hartree): -388.350225
Heat capacity at 298.15 K (cal/mol K): 37.758
Atomization energy at 0 K (kcal/mol): -2179.135444084
Atomization energy at 298.15 K (kcal/mol): -2193.2769869081
Atomization enthalpy at 298.15 K (kcal/mol): -2206.317878946
Atomization free energy at 298.15 K (kcal/mol): -2025.0838671111