Molecule SMILES: O=CC1(C=O)C2CCC12
Rotational constants A, B, C (GHz): 2.79503, 1.45929, 1.12261
Dipole moment mu (Debye): 3.5135
Isotropic polarizability alpha (Bohr^3): 74.36
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0344
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 1089.9421
Zero-point vibrational energy (Hartree): 0.134609
Internal energy at 0 K (Hartree): -421.813315
Internal energy at 298.15 K (Hartree): -421.805091
Enthalpy at 298.15 K (Hartree): -421.804147
Free energy at 298.15 K (Hartree): -421.846281
Heat capacity at 298.15 K (cal/mol K): 30.459
Atomization energy at 0 K (kcal/mol): -1728.516838621
Atomization energy at 298.15 K (kcal/mol): -1738.4659938161
Atomization enthalpy at 298.15 K (kcal/mol): -1747.948909824
Atomization free energy at 298.15 K (kcal/mol): -1613.063340238