Molecule SMILES: C1CC2CC1COCO2
Rotational constants A, B, C (GHz): 2.26466, 1.98341, 1.48598
Dipole moment mu (Debye): 2.0116
Isotropic polarizability alpha (Bohr^3): 76.69
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3232
Electronic spatial extent r2 (Bohr^2): 988.5683
Zero-point vibrational energy (Hartree): 0.186691
Internal energy at 0 K (Hartree): -424.240873
Internal energy at 298.15 K (Hartree): -424.233478
Enthalpy at 298.15 K (Hartree): -424.232534
Free energy at 298.15 K (Hartree): -424.27315
Heat capacity at 298.15 K (cal/mol K): 29.872
Atomization energy at 0 K (kcal/mol): -1996.1280918151
Atomization energy at 298.15 K (kcal/mol): -2010.1516629471
Atomization enthalpy at 298.15 K (kcal/mol): -2022.006562975
Atomization free energy at 298.15 K (kcal/mol): -1853.5003161871