Molecule SMILES: C1C=C(CO1)CCCO
Rotational constants A, B, C (GHz): 4.92579, 0.62129, 0.58957
Dipole moment mu (Debye): 2.9377
Isotropic polarizability alpha (Bohr^3): 82.45
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 1898.5541
Zero-point vibrational energy (Hartree): 0.181861
Internal energy at 0 K (Hartree): -424.223206
Internal energy at 298.15 K (Hartree): -424.213309
Enthalpy at 298.15 K (Hartree): -424.212365
Free energy at 298.15 K (Hartree): -424.259533
Heat capacity at 298.15 K (cal/mol K): 34.679
Atomization energy at 0 K (kcal/mol): -1985.0418903121
Atomization energy at 298.15 K (kcal/mol): -1997.495433926
Atomization enthalpy at 298.15 K (kcal/mol): -2009.350333954
Atomization free energy at 298.15 K (kcal/mol): -1844.955526134