Molecule SMILES: CCC1CC1(C)C(C)=O
Rotational constants A, B, C (GHz): 2.90915, 0.97006, 0.85086
Dipole moment mu (Debye): 2.702
Isotropic polarizability alpha (Bohr^3): 87.76
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0065
HOMO-LUMO gap (Hartree): 0.2313
Electronic spatial extent r2 (Bohr^2): 1503.886
Zero-point vibrational energy (Hartree): 0.202888
Internal energy at 0 K (Hartree): -388.314866
Internal energy at 298.15 K (Hartree): -388.304095
Enthalpy at 298.15 K (Hartree): -388.30315
Free energy at 298.15 K (Hartree): -388.351141
Heat capacity at 298.15 K (cal/mol K): 39.349
Atomization energy at 0 K (kcal/mol): -2178.8925981011
Atomization energy at 298.15 K (kcal/mol): -2192.5754318461
Atomization enthalpy at 298.15 K (kcal/mol): -2205.615696375
Atomization free energy at 298.15 K (kcal/mol): -2025.6586653551