Molecule SMILES: CC(C=O)C(C)C1CC1
Rotational constants A, B, C (GHz): 1.99388, 1.32507, 0.8654
Dipole moment mu (Debye): 2.6674
Isotropic polarizability alpha (Bohr^3): 86.22
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0136
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 1407.8423
Zero-point vibrational energy (Hartree): 0.20314
Internal energy at 0 K (Hartree): -388.293375
Internal energy at 298.15 K (Hartree): -388.282813
Enthalpy at 298.15 K (Hartree): -388.281868
Free energy at 298.15 K (Hartree): -388.329441
Heat capacity at 298.15 K (cal/mol K): 38.489
Atomization energy at 0 K (kcal/mol): -2165.4068021821
Atomization energy at 298.15 K (kcal/mol): -2179.220785308
Atomization enthalpy at 298.15 K (kcal/mol): -2192.261049837
Atomization free energy at 298.15 K (kcal/mol): -2012.041720055