Molecule SMILES: COCC1C2CC1O2
Rotational constants A, B, C (GHz): 6.02214, 1.08467, 1.06772
Dipole moment mu (Debye): 2.7137
Isotropic polarizability alpha (Bohr^3): 69.01
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.3166
Electronic spatial extent r2 (Bohr^2): 1163.0813
Zero-point vibrational energy (Hartree): 0.153097
Internal energy at 0 K (Hartree): -384.847433
Internal energy at 298.15 K (Hartree): -384.839663
Enthalpy at 298.15 K (Hartree): -384.838719
Free energy at 298.15 K (Hartree): -384.88035
Heat capacity at 298.15 K (cal/mol K): 28.376
Atomization energy at 0 K (kcal/mol): -1653.4316217171
Atomization energy at 298.15 K (kcal/mol): -1664.553591233
Atomization enthalpy at 298.15 K (kcal/mol): -1674.630130755
Atomization free energy at 298.15 K (kcal/mol): -1533.7035320261