Molecule SMILES: CC1(CCCO1)OC=O
Rotational constants A, B, C (GHz): 2.78875, 1.20097, 1.06654
Dipole moment mu (Debye): 4.4008
Isotropic polarizability alpha (Bohr^3): 71.9
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.2746
Electronic spatial extent r2 (Bohr^2): 1210.8119
Zero-point vibrational energy (Hartree): 0.15846
Internal energy at 0 K (Hartree): -460.207047
Internal energy at 298.15 K (Hartree): -460.198086
Enthalpy at 298.15 K (Hartree): -460.197142
Free energy at 298.15 K (Hartree): -460.241271
Heat capacity at 298.15 K (cal/mol K): 32.79
Atomization energy at 0 K (kcal/mol): -1838.5687395321
Atomization energy at 298.15 K (kcal/mol): -1849.831898573
Atomization enthalpy at 298.15 K (kcal/mol): -1860.5008065911
Atomization free energy at 298.15 K (kcal/mol): -1710.277662027