Molecule SMILES: CC1(O)CCC(O)C1O
Rotational constants A, B, C (GHz): 2.5167, 1.39353, 1.20247
Dipole moment mu (Debye): 1.2827
Isotropic polarizability alpha (Bohr^3): 73.49
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.0629
HOMO-LUMO gap (Hartree): 0.3177
Electronic spatial extent r2 (Bohr^2): 1140.1072
Zero-point vibrational energy (Hartree): 0.181428
Internal energy at 0 K (Hartree): -461.375766
Internal energy at 298.15 K (Hartree): -461.366002
Enthalpy at 298.15 K (Hartree): -461.365058
Free energy at 298.15 K (Hartree): -461.410246
Heat capacity at 298.15 K (cal/mol K): 37.432
Atomization energy at 0 K (kcal/mol): -1944.0988105891
Atomization energy at 298.15 K (kcal/mol): -1956.635185391
Atomization enthalpy at 298.15 K (kcal/mol): -1968.490085419
Atomization free energy at 298.15 K (kcal/mol): -1802.597413616