Molecule SMILES: CCC1(CC)OC1C=O
Rotational constants A, B, C (GHz): 2.57857, 1.22383, 0.96634
Dipole moment mu (Debye): 3.2079
Isotropic polarizability alpha (Bohr^3): 80.29
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): -0.0413
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1303.5687
Zero-point vibrational energy (Hartree): 0.179321
Internal energy at 0 K (Hartree): -424.222502
Internal energy at 298.15 K (Hartree): -424.212235
Enthalpy at 298.15 K (Hartree): -424.211291
Free energy at 298.15 K (Hartree): -424.257987
Heat capacity at 298.15 K (cal/mol K): 36.884
Atomization energy at 0 K (kcal/mol): -1984.6001239761
Atomization energy at 298.15 K (kcal/mol): -1996.8214892601
Atomization enthalpy at 298.15 K (kcal/mol): -2008.6763892881
Atomization free energy at 298.15 K (kcal/mol): -1843.9853972201