Molecule SMILES: CC(C)C1(CC1C)C=O
Rotational constants A, B, C (GHz): 1.98451, 1.36147, 1.13846
Dipole moment mu (Debye): 3.0294
Isotropic polarizability alpha (Bohr^3): 86.99
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0146
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 1269.6004
Zero-point vibrational energy (Hartree): 0.203258
Internal energy at 0 K (Hartree): -388.304723
Internal energy at 298.15 K (Hartree): -388.29424
Enthalpy at 298.15 K (Hartree): -388.293296
Free energy at 298.15 K (Hartree): -388.339517
Heat capacity at 298.15 K (cal/mol K): 39.154
Atomization energy at 0 K (kcal/mol): -2172.5277743141
Atomization energy at 298.15 K (kcal/mol): -2186.3913306511
Atomization enthalpy at 298.15 K (kcal/mol): -2199.432222689
Atomization free energy at 298.15 K (kcal/mol): -2018.3645007391