Molecule SMILES: CCC12CC1C(O)C2C
Rotational constants A, B, C (GHz): 2.80271, 1.21629, 1.013
Dipole moment mu (Debye): 1.4177
Isotropic polarizability alpha (Bohr^3): 85.56
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.3122
Electronic spatial extent r2 (Bohr^2): 1295.9462
Zero-point vibrational energy (Hartree): 0.204654
Internal energy at 0 K (Hartree): -388.270445
Internal energy at 298.15 K (Hartree): -388.260493
Enthalpy at 298.15 K (Hartree): -388.259548
Free energy at 298.15 K (Hartree): -388.304957
Heat capacity at 298.15 K (cal/mol K): 37.77
Atomization energy at 0 K (kcal/mol): -2151.0180208121
Atomization energy at 298.15 K (kcal/mol): -2165.2147844281
Atomization enthalpy at 298.15 K (kcal/mol): -2178.255048957
Atomization free energy at 298.15 K (kcal/mol): -1996.6777896991