Molecule SMILES: CC12CCC1COCO2
Rotational constants A, B, C (GHz): 2.35093, 1.74901, 1.39237
Dipole moment mu (Debye): 1.8365
Isotropic polarizability alpha (Bohr^3): 77.66
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.3331
Electronic spatial extent r2 (Bohr^2): 1043.2711
Zero-point vibrational energy (Hartree): 0.183987
Internal energy at 0 K (Hartree): -424.225129
Internal energy at 298.15 K (Hartree): -424.217111
Enthalpy at 298.15 K (Hartree): -424.216167
Free energy at 298.15 K (Hartree): -424.257164
Heat capacity at 298.15 K (cal/mol K): 32.239
Atomization energy at 0 K (kcal/mol): -1986.2485901191
Atomization energy at 298.15 K (kcal/mol): -1999.8812231441
Atomization enthalpy at 298.15 K (kcal/mol): -2011.736123172
Atomization free energy at 298.15 K (kcal/mol): -1843.4689573131