Molecule SMILES: CC1C(O)CCC11CO1
Rotational constants A, B, C (GHz): 2.73535, 1.31717, 1.13055
Dipole moment mu (Debye): 1.6205
Isotropic polarizability alpha (Bohr^3): 77.42
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.065
HOMO-LUMO gap (Hartree): 0.3196
Electronic spatial extent r2 (Bohr^2): 1173.4372
Zero-point vibrational energy (Hartree): 0.182129
Internal energy at 0 K (Hartree): -424.219481
Internal energy at 298.15 K (Hartree): -424.210324
Enthalpy at 298.15 K (Hartree): -424.20938
Free energy at 298.15 K (Hartree): -424.253469
Heat capacity at 298.15 K (cal/mol K): 34.903
Atomization energy at 0 K (kcal/mol): -1982.704419287
Atomization energy at 298.15 K (kcal/mol): -1995.6223195611
Atomization enthalpy at 298.15 K (kcal/mol): -2007.477219589
Atomization free energy at 298.15 K (kcal/mol): -1841.150311558