Molecule SMILES: CC1(O)CC2CCC12C
Rotational constants A, B, C (GHz): 2.31535, 1.53431, 1.37364
Dipole moment mu (Debye): 1.2209
Isotropic polarizability alpha (Bohr^3): 84.99
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.3168
Electronic spatial extent r2 (Bohr^2): 1119.6516
Zero-point vibrational energy (Hartree): 0.204524
Internal energy at 0 K (Hartree): -388.274197
Internal energy at 298.15 K (Hartree): -388.264792
Enthalpy at 298.15 K (Hartree): -388.263847
Free energy at 298.15 K (Hartree): -388.307525
Heat capacity at 298.15 K (cal/mol K): 37.483
Atomization energy at 0 K (kcal/mol): -2153.3724345801
Atomization energy at 298.15 K (kcal/mol): -2167.912445619
Atomization enthalpy at 298.15 K (kcal/mol): -2180.952710148
Atomization free energy at 298.15 K (kcal/mol): -1998.289232811