Molecule SMILES: CC1C2CC2OCC1=O
Rotational constants A, B, C (GHz): 2.31575, 1.80414, 1.15776
Dipole moment mu (Debye): 2.9155
Isotropic polarizability alpha (Bohr^3): 74.84
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.2119
Electronic spatial extent r2 (Bohr^2): 1080.9433
Zero-point vibrational energy (Hartree): 0.159461
Internal energy at 0 K (Hartree): -423.029671
Internal energy at 298.15 K (Hartree): -423.021411
Enthalpy at 298.15 K (Hartree): -423.020467
Free energy at 298.15 K (Hartree): -423.062883
Heat capacity at 298.15 K (cal/mol K): 31.631
Atomization energy at 0 K (kcal/mol): -1863.9395559111
Atomization energy at 298.15 K (kcal/mol): -1875.6432262701
Atomization enthalpy at 298.15 K (kcal/mol): -1886.312134288
Atomization free energy at 298.15 K (kcal/mol): -1735.2694629701