Molecule SMILES: OCCCC12CC1CO2
Rotational constants A, B, C (GHz): 4.65745, 0.7005, 0.67251
Dipole moment mu (Debye): 2.5443
Isotropic polarizability alpha (Bohr^3): 79.78
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3072
Electronic spatial extent r2 (Bohr^2): 1721.5995
Zero-point vibrational energy (Hartree): 0.181458
Internal energy at 0 K (Hartree): -424.17762
Internal energy at 298.15 K (Hartree): -424.168129
Enthalpy at 298.15 K (Hartree): -424.167185
Free energy at 298.15 K (Hartree): -424.212885
Heat capacity at 298.15 K (cal/mol K): 34.725
Atomization energy at 0 K (kcal/mol): -1956.4362650381
Atomization energy at 298.15 K (kcal/mol): -1969.1445773061
Atomization enthalpy at 298.15 K (kcal/mol): -1980.999477334
Atomization free energy at 298.15 K (kcal/mol): -1815.6834863021