Molecule SMILES: CC(C)(C)C1CC1C=O
Rotational constants A, B, C (GHz): 2.55444, 1.07107, 0.95005
Dipole moment mu (Debye): 3.3441
Isotropic polarizability alpha (Bohr^3): 87.46
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0172
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1381.0714
Zero-point vibrational energy (Hartree): 0.202927
Internal energy at 0 K (Hartree): -388.296276
Internal energy at 298.15 K (Hartree): -388.285825
Enthalpy at 298.15 K (Hartree): -388.284881
Free energy at 298.15 K (Hartree): -388.332244
Heat capacity at 298.15 K (cal/mol K): 39.165
Atomization energy at 0 K (kcal/mol): -2167.227205791
Atomization energy at 298.15 K (kcal/mol): -2181.1108424161
Atomization enthalpy at 298.15 K (kcal/mol): -2194.151734454
Atomization free energy at 298.15 K (kcal/mol): -2013.8006277821