Molecule SMILES: CCC1(C=O)C(C)C1C
Rotational constants A, B, C (GHz): 1.99961, 1.28466, 1.0839
Dipole moment mu (Debye): 3.2143
Isotropic polarizability alpha (Bohr^3): 87.61
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0114
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 1309.3759
Zero-point vibrational energy (Hartree): 0.203282
Internal energy at 0 K (Hartree): -388.304833
Internal energy at 298.15 K (Hartree): -388.294115
Enthalpy at 298.15 K (Hartree): -388.293171
Free energy at 298.15 K (Hartree): -388.340102
Heat capacity at 298.15 K (cal/mol K): 39.254
Atomization energy at 0 K (kcal/mol): -2172.596800304
Atomization energy at 298.15 K (kcal/mol): -2186.312892026
Atomization enthalpy at 298.15 K (kcal/mol): -2199.353784064
Atomization free energy at 298.15 K (kcal/mol): -2018.731593504