Molecule SMILES: CC(C)C1(CC1)OC=O
Rotational constants A, B, C (GHz): 2.15966, 1.20419, 1.00555
Dipole moment mu (Debye): 3.9506
Isotropic polarizability alpha (Bohr^3): 79.87
HOMO energy (Hartree): -0.2711
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2743
Electronic spatial extent r2 (Bohr^2): 1319.7772
Zero-point vibrational energy (Hartree): 0.179483
Internal energy at 0 K (Hartree): -424.23793
Internal energy at 298.15 K (Hartree): -424.227783
Enthalpy at 298.15 K (Hartree): -424.226839
Free energy at 298.15 K (Hartree): -424.273112
Heat capacity at 298.15 K (cal/mol K): 37.047
Atomization energy at 0 K (kcal/mol): -1994.2813328281
Atomization energy at 298.15 K (kcal/mol): -2006.5779991921
Atomization enthalpy at 298.15 K (kcal/mol): -2018.43289922
Atomization free energy at 298.15 K (kcal/mol): -1853.4764708451