Molecule SMILES: c1c[nH]c2c1CCCO2
Rotational constants A, B, C (GHz): 3.41285, 1.57509, 1.11836
Dipole moment mu (Debye): 0.8781
Isotropic polarizability alpha (Bohr^3): 78.01
HOMO energy (Hartree): -0.174
LUMO energy (Hartree): 0.0622
HOMO-LUMO gap (Hartree): 0.2363
Electronic spatial extent r2 (Bohr^2): 1068.0609
Zero-point vibrational energy (Hartree): 0.151573
Internal energy at 0 K (Hartree): -401.994711
Internal energy at 298.15 K (Hartree): -401.987524
Enthalpy at 298.15 K (Hartree): -401.98658
Free energy at 298.15 K (Hartree): -402.026074
Heat capacity at 298.15 K (cal/mol K): 29.069
Atomization energy at 0 K (kcal/mol): -1830.0735226901
Atomization energy at 298.15 K (kcal/mol): -1841.561957462
Atomization enthalpy at 298.15 K (kcal/mol): -1851.637869475
Atomization free energy at 298.15 K (kcal/mol): -1706.876563247