Molecule SMILES: CCC1(C)CC(C1)C=O
Rotational constants A, B, C (GHz): 3.44808, 0.84215, 0.78425
Dipole moment mu (Debye): 3.1073
Isotropic polarizability alpha (Bohr^3): 87.29
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0201
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1565.0347
Zero-point vibrational energy (Hartree): 0.203774
Internal energy at 0 K (Hartree): -388.301574
Internal energy at 298.15 K (Hartree): -388.291457
Enthalpy at 298.15 K (Hartree): -388.290513
Free energy at 298.15 K (Hartree): -388.336842
Heat capacity at 298.15 K (cal/mol K): 37.722
Atomization energy at 0 K (kcal/mol): -2170.5517484731
Atomization energy at 298.15 K (kcal/mol): -2184.6449731041
Atomization enthalpy at 298.15 K (kcal/mol): -2197.685865142
Atomization free energy at 298.15 K (kcal/mol): -2016.6859141641