Molecule SMILES: CCC1COC(=O)CO1
Rotational constants A, B, C (GHz): 4.08554, 0.99627, 0.84126
Dipole moment mu (Debye): 3.9652
Isotropic polarizability alpha (Bohr^3): 72.51
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0085
HOMO-LUMO gap (Hartree): 0.2611
Electronic spatial extent r2 (Bohr^2): 1371.306
Zero-point vibrational energy (Hartree): 0.159152
Internal energy at 0 K (Hartree): -460.200348
Internal energy at 298.15 K (Hartree): -460.191473
Enthalpy at 298.15 K (Hartree): -460.190529
Free energy at 298.15 K (Hartree): -460.234388
Heat capacity at 298.15 K (cal/mol K): 32.358
Atomization energy at 0 K (kcal/mol): -1834.3650567411
Atomization energy at 298.15 K (kcal/mol): -1845.682181556
Atomization enthalpy at 298.15 K (kcal/mol): -1856.3510895741
Atomization free energy at 298.15 K (kcal/mol): -1705.9585175801