Molecule SMILES: CCC1(O)CC11CCC1
Rotational constants A, B, C (GHz): 3.04279, 1.09506, 0.9961
Dipole moment mu (Debye): 1.1974
Isotropic polarizability alpha (Bohr^3): 86.63
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.3154
Electronic spatial extent r2 (Bohr^2): 1346.6247
Zero-point vibrational energy (Hartree): 0.204265
Internal energy at 0 K (Hartree): -388.269648
Internal energy at 298.15 K (Hartree): -388.259734
Enthalpy at 298.15 K (Hartree): -388.258789
Free energy at 298.15 K (Hartree): -388.304385
Heat capacity at 298.15 K (cal/mol K): 37.728
Atomization energy at 0 K (kcal/mol): -2150.5178961391
Atomization energy at 298.15 K (kcal/mol): -2164.738505097
Atomization enthalpy at 298.15 K (kcal/mol): -2177.778769626
Atomization free energy at 298.15 K (kcal/mol): -1996.318854551