Molecule SMILES: CC(CC1CC1)C(C)=O
Rotational constants A, B, C (GHz): 3.558, 0.79476, 0.73913
Dipole moment mu (Debye): 2.5891
Isotropic polarizability alpha (Bohr^3): 86.31
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0075
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 1653.1835
Zero-point vibrational energy (Hartree): 0.203315
Internal energy at 0 K (Hartree): -388.304984
Internal energy at 298.15 K (Hartree): -388.294303
Enthalpy at 298.15 K (Hartree): -388.293359
Free energy at 298.15 K (Hartree): -388.341814
Heat capacity at 298.15 K (cal/mol K): 38.48
Atomization energy at 0 K (kcal/mol): -2172.6915541631
Atomization energy at 298.15 K (kcal/mol): -2186.4308637181
Atomization enthalpy at 298.15 K (kcal/mol): -2199.471755756
Atomization free energy at 298.15 K (kcal/mol): -2019.8058889121