Molecule SMILES: CC1(C)CC1CCC=O
Rotational constants A, B, C (GHz): 4.25488, 0.6226, 0.60001
Dipole moment mu (Debye): 2.9284
Isotropic polarizability alpha (Bohr^3): 88.47
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 1927.2733
Zero-point vibrational energy (Hartree): 0.20271
Internal energy at 0 K (Hartree): -388.298652
Internal energy at 298.15 K (Hartree): -388.287911
Enthalpy at 298.15 K (Hartree): -388.286967
Free energy at 298.15 K (Hartree): -388.335386
Heat capacity at 298.15 K (cal/mol K): 38.701
Atomization energy at 0 K (kcal/mol): -2168.7181671751
Atomization energy at 298.15 K (kcal/mol): -2182.4198261901
Atomization enthalpy at 298.15 K (kcal/mol): -2195.460718228
Atomization free energy at 298.15 K (kcal/mol): -2015.7722610601