Molecule SMILES: CCC1CC1(C)OC=O
Rotational constants A, B, C (GHz): 3.86208, 0.78524, 0.72927
Dipole moment mu (Debye): 4.2399
Isotropic polarizability alpha (Bohr^3): 80.83
HOMO energy (Hartree): -0.2665
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.2742
Electronic spatial extent r2 (Bohr^2): 1626.2684
Zero-point vibrational energy (Hartree): 0.179481
Internal energy at 0 K (Hartree): -424.244604
Internal energy at 298.15 K (Hartree): -424.234311
Enthalpy at 298.15 K (Hartree): -424.233367
Free energy at 298.15 K (Hartree): -424.280179
Heat capacity at 298.15 K (cal/mol K): 37.013
Atomization energy at 0 K (kcal/mol): -1998.4693278941
Atomization energy at 298.15 K (kcal/mol): -2010.6743779441
Atomization enthalpy at 298.15 K (kcal/mol): -2022.529277972
Atomization free energy at 298.15 K (kcal/mol): -1857.911076948