Molecule SMILES: CCC1(O)CC11COC1
Rotational constants A, B, C (GHz): 3.22305, 1.06963, 0.96954
Dipole moment mu (Debye): 3.0704
Isotropic polarizability alpha (Bohr^3): 79.07
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0621
HOMO-LUMO gap (Hartree): 0.3004
Electronic spatial extent r2 (Bohr^2): 1319.5562
Zero-point vibrational energy (Hartree): 0.180582
Internal energy at 0 K (Hartree): -424.186739
Internal energy at 298.15 K (Hartree): -424.177105
Enthalpy at 298.15 K (Hartree): -424.176161
Free energy at 298.15 K (Hartree): -424.221219
Heat capacity at 298.15 K (cal/mol K): 35.86
Atomization energy at 0 K (kcal/mol): -1962.1585196091
Atomization energy at 298.15 K (kcal/mol): -1974.77709809
Atomization enthalpy at 298.15 K (kcal/mol): -1986.631998118
Atomization free energy at 298.15 K (kcal/mol): -1820.913146308