Molecule SMILES: CC1CC(CO)=CCO1
Rotational constants A, B, C (GHz): 3.35636, 1.00614, 0.80223
Dipole moment mu (Debye): 2.3271
Isotropic polarizability alpha (Bohr^3): 81.81
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2619
Electronic spatial extent r2 (Bohr^2): 1448.8898
Zero-point vibrational energy (Hartree): 0.181911
Internal energy at 0 K (Hartree): -424.233876
Internal energy at 298.15 K (Hartree): -424.224395
Enthalpy at 298.15 K (Hartree): -424.22345
Free energy at 298.15 K (Hartree): -424.268194
Heat capacity at 298.15 K (cal/mol K): 35.246
Atomization energy at 0 K (kcal/mol): -1991.7374113421
Atomization energy at 298.15 K (kcal/mol): -2004.4519987001
Atomization enthalpy at 298.15 K (kcal/mol): -2016.3062712191
Atomization free energy at 298.15 K (kcal/mol): -1850.3903815831