Molecule SMILES: CC(C)(C)C1(CC1)C=O
Rotational constants A, B, C (GHz): 2.32915, 1.32768, 1.13407
Dipole moment mu (Debye): 2.8338
Isotropic polarizability alpha (Bohr^3): 85.51
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1234.7596
Zero-point vibrational energy (Hartree): 0.202815
Internal energy at 0 K (Hartree): -388.2984
Internal energy at 298.15 K (Hartree): -388.288041
Enthalpy at 298.15 K (Hartree): -388.287097
Free energy at 298.15 K (Hartree): -388.333472
Heat capacity at 298.15 K (cal/mol K): 39.477
Atomization energy at 0 K (kcal/mol): -2168.5600349071
Atomization energy at 298.15 K (kcal/mol): -2182.5014023601
Atomization enthalpy at 298.15 K (kcal/mol): -2195.542294398
Atomization free energy at 298.15 K (kcal/mol): -2014.571208834