Molecule SMILES: CCC1(O)CC2CCC12
Rotational constants A, B, C (GHz): 2.92875, 1.19412, 1.10618
Dipole moment mu (Debye): 1.2474
Isotropic polarizability alpha (Bohr^3): 84.85
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.3179
Electronic spatial extent r2 (Bohr^2): 1257.6304
Zero-point vibrational energy (Hartree): 0.205406
Internal energy at 0 K (Hartree): -388.268021
Internal energy at 298.15 K (Hartree): -388.258757
Enthalpy at 298.15 K (Hartree): -388.257813
Free energy at 298.15 K (Hartree): -388.302018
Heat capacity at 298.15 K (cal/mol K): 36.267
Atomization energy at 0 K (kcal/mol): -2149.496938996
Atomization energy at 298.15 K (kcal/mol): -2164.125428804
Atomization enthalpy at 298.15 K (kcal/mol): -2177.166320842
Atomization free energy at 298.15 K (kcal/mol): -1994.833540748