Molecule SMILES: CCC(C)(C=O)C1CC1
Rotational constants A, B, C (GHz): 2.33049, 1.21078, 1.02143
Dipole moment mu (Debye): 2.5424
Isotropic polarizability alpha (Bohr^3): 85.87
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1323.6366
Zero-point vibrational energy (Hartree): 0.20336
Internal energy at 0 K (Hartree): -388.291921
Internal energy at 298.15 K (Hartree): -388.28145
Enthalpy at 298.15 K (Hartree): -388.280505
Free energy at 298.15 K (Hartree): -388.327414
Heat capacity at 298.15 K (cal/mol K): 38.758
Atomization energy at 0 K (kcal/mol): -2164.4944040961
Atomization energy at 298.15 K (kcal/mol): -2178.3654905411
Atomization enthalpy at 298.15 K (kcal/mol): -2191.40575507
Atomization free energy at 298.15 K (kcal/mol): -2010.769759312