Molecule SMILES: CCC1(C)CC(=O)C1C
Rotational constants A, B, C (GHz): 2.21552, 1.19687, 1.10265
Dipole moment mu (Debye): 2.8987
Isotropic polarizability alpha (Bohr^3): 85.85
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): -0.0121
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1306.4016
Zero-point vibrational energy (Hartree): 0.202974
Internal energy at 0 K (Hartree): -388.314672
Internal energy at 298.15 K (Hartree): -388.304269
Enthalpy at 298.15 K (Hartree): -388.303324
Free energy at 298.15 K (Hartree): -388.349714
Heat capacity at 298.15 K (cal/mol K): 38.925
Atomization energy at 0 K (kcal/mol): -2178.770861355
Atomization energy at 298.15 K (kcal/mol): -2192.6846184121
Atomization enthalpy at 298.15 K (kcal/mol): -2205.724882941
Atomization free energy at 298.15 K (kcal/mol): -2024.7632100121