Molecule SMILES: CCC1(CC(=O)C1)CC
Rotational constants A, B, C (GHz): 2.35787, 1.14254, 0.92168
Dipole moment mu (Debye): 3.0419
Isotropic polarizability alpha (Bohr^3): 85.79
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1389.7331
Zero-point vibrational energy (Hartree): 0.203297
Internal energy at 0 K (Hartree): -388.312085
Internal energy at 298.15 K (Hartree): -388.30192
Enthalpy at 298.15 K (Hartree): -388.300976
Free energy at 298.15 K (Hartree): -388.347646
Heat capacity at 298.15 K (cal/mol K): 38.234
Atomization energy at 0 K (kcal/mol): -2177.1474955721
Atomization energy at 298.15 K (kcal/mol): -2191.2105997711
Atomization enthalpy at 298.15 K (kcal/mol): -2204.251491809
Atomization free energy at 298.15 K (kcal/mol): -2023.4655214001