Molecule SMILES: CC1=CCC(CO)OC1
Rotational constants A, B, C (GHz): 3.92872, 0.96834, 0.81012
Dipole moment mu (Debye): 2.4973
Isotropic polarizability alpha (Bohr^3): 81.61
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1445.4253
Zero-point vibrational energy (Hartree): 0.18273
Internal energy at 0 K (Hartree): -424.238264
Internal energy at 298.15 K (Hartree): -424.229084
Enthalpy at 298.15 K (Hartree): -424.22814
Free energy at 298.15 K (Hartree): -424.272089
Heat capacity at 298.15 K (cal/mol K): 34.747
Atomization energy at 0 K (kcal/mol): -1994.4909208341
Atomization energy at 298.15 K (kcal/mol): -2007.3943884011
Atomization enthalpy at 298.15 K (kcal/mol): -2019.249288429
Atomization free energy at 298.15 K (kcal/mol): -1852.8345291381