Molecule SMILES: CC12CC1C1CCC1O2
Rotational constants A, B, C (GHz): 3.44036, 1.45496, 1.274
Dipole moment mu (Debye): 1.2475
Isotropic polarizability alpha (Bohr^3): 81.14
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.2991
Electronic spatial extent r2 (Bohr^2): 1081.3968
Zero-point vibrational energy (Hartree): 0.183689
Internal energy at 0 K (Hartree): -387.075636
Internal energy at 298.15 K (Hartree): -387.067812
Enthalpy at 298.15 K (Hartree): -387.066868
Free energy at 298.15 K (Hartree): -387.10756
Heat capacity at 298.15 K (cal/mol K): 31.943
Atomization energy at 0 K (kcal/mol): -2029.116239945
Atomization energy at 298.15 K (kcal/mol): -2042.8712372251
Atomization enthalpy at 298.15 K (kcal/mol): -2054.726137253
Atomization free energy at 298.15 K (kcal/mol): -1886.5229773121