Molecule SMILES: COC1(CO)CCC1=O
Rotational constants A, B, C (GHz): 2.10496, 1.49488, 1.21375
Dipole moment mu (Debye): 3.3422
Isotropic polarizability alpha (Bohr^3): 72.04
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.211
Electronic spatial extent r2 (Bohr^2): 1137.4928
Zero-point vibrational energy (Hartree): 0.156373
Internal energy at 0 K (Hartree): -460.147861
Internal energy at 298.15 K (Hartree): -460.138073
Enthalpy at 298.15 K (Hartree): -460.137129
Free energy at 298.15 K (Hartree): -460.183134
Heat capacity at 298.15 K (cal/mol K): 35.087
Atomization energy at 0 K (kcal/mol): -1801.4289918581
Atomization energy at 298.15 K (kcal/mol): -1812.173200956
Atomization enthalpy at 298.15 K (kcal/mol): -1822.842108974
Atomization free energy at 298.15 K (kcal/mol): -1673.796171294