Molecule SMILES: CC1CCC=C(CO)C1
Rotational constants A, B, C (GHz): 3.04917, 1.00139, 0.7847
Dipole moment mu (Debye): 1.3795
Isotropic polarizability alpha (Bohr^3): 88.56
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): 0.0383
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 1511.3373
Zero-point vibrational energy (Hartree): 0.206209
Internal energy at 0 K (Hartree): -388.313739
Internal energy at 298.15 K (Hartree): -388.304063
Enthalpy at 298.15 K (Hartree): -388.303119
Free energy at 298.15 K (Hartree): -388.348135
Heat capacity at 298.15 K (cal/mol K): 36.664
Atomization energy at 0 K (kcal/mol): -2178.1853954581
Atomization energy at 298.15 K (kcal/mol): -2192.5553515581
Atomization enthalpy at 298.15 K (kcal/mol): -2205.596243596
Atomization free energy at 298.15 K (kcal/mol): -2023.7723733011