Molecule SMILES: CCC1(O)CCC(O)C1
Rotational constants A, B, C (GHz): 2.83663, 1.08156, 1.03083
Dipole moment mu (Debye): 1.6132
Isotropic polarizability alpha (Bohr^3): 81.04
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.3228
Electronic spatial extent r2 (Bohr^2): 1323.8322
Zero-point vibrational energy (Hartree): 0.205315
Internal energy at 0 K (Hartree): -425.445645
Internal energy at 298.15 K (Hartree): -425.435837
Enthalpy at 298.15 K (Hartree): -425.434893
Free energy at 298.15 K (Hartree): -425.480155
Heat capacity at 298.15 K (cal/mol K): 38.067
Atomization energy at 0 K (kcal/mol): -2124.2817448491
Atomization energy at 298.15 K (kcal/mol): -2138.568242252
Atomization enthalpy at 298.15 K (kcal/mol): -2151.60913429
Atomization free energy at 298.15 K (kcal/mol): -1969.6842350461