Molecule SMILES: CCC12CC1C(CO)O2
Rotational constants A, B, C (GHz): 3.32175, 1.01044, 0.88074
Dipole moment mu (Debye): 2.6394
Isotropic polarizability alpha (Bohr^3): 79
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0672
HOMO-LUMO gap (Hartree): 0.3063
Electronic spatial extent r2 (Bohr^2): 1401.0629
Zero-point vibrational energy (Hartree): 0.181519
Internal energy at 0 K (Hartree): -424.187045
Internal energy at 298.15 K (Hartree): -424.177673
Enthalpy at 298.15 K (Hartree): -424.176729
Free energy at 298.15 K (Hartree): -424.221491
Heat capacity at 298.15 K (cal/mol K): 35.202
Atomization energy at 0 K (kcal/mol): -1962.3505373631
Atomization energy at 298.15 K (kcal/mol): -1975.1335232021
Atomization enthalpy at 298.15 K (kcal/mol): -1986.9884232301
Atomization free energy at 298.15 K (kcal/mol): -1821.0838287561