Molecule SMILES: CC1(CC2CO2)CC1O
Rotational constants A, B, C (GHz): 4.15636, 0.84821, 0.79602
Dipole moment mu (Debye): 2.6978
Isotropic polarizability alpha (Bohr^3): 79.39
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.3324
Electronic spatial extent r2 (Bohr^2): 1489.3232
Zero-point vibrational energy (Hartree): 0.180329
Internal energy at 0 K (Hartree): -424.185336
Internal energy at 298.15 K (Hartree): -424.17556
Enthalpy at 298.15 K (Hartree): -424.174615
Free energy at 298.15 K (Hartree): -424.220226
Heat capacity at 298.15 K (cal/mol K): 36.321
Atomization energy at 0 K (kcal/mol): -1961.2781244821
Atomization energy at 298.15 K (kcal/mol): -1973.8075966851
Atomization enthalpy at 298.15 K (kcal/mol): -1985.6618692041
Atomization free energy at 298.15 K (kcal/mol): -1820.2900298711