Molecule SMILES: CCC1(CC1)C(O)C=O
Rotational constants A, B, C (GHz): 2.09707, 1.31347, 1.08641
Dipole moment mu (Debye): 2.248
Isotropic polarizability alpha (Bohr^3): 78.86
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): -0.038
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 1248.7091
Zero-point vibrational energy (Hartree): 0.18013
Internal energy at 0 K (Hartree): -424.224876
Internal energy at 298.15 K (Hartree): -424.214947
Enthalpy at 298.15 K (Hartree): -424.214003
Free energy at 298.15 K (Hartree): -424.260036
Heat capacity at 298.15 K (cal/mol K): 36.725
Atomization energy at 0 K (kcal/mol): -1986.0898303421
Atomization energy at 298.15 K (kcal/mol): -1998.5232936681
Atomization enthalpy at 298.15 K (kcal/mol): -2010.378193696
Atomization free energy at 298.15 K (kcal/mol): -1845.2711631611