Molecule SMILES: CC12CC1C(=O)C21CO1
Rotational constants A, B, C (GHz): 2.17161, 1.89513, 1.27308
Dipole moment mu (Debye): 4.01
Isotropic polarizability alpha (Bohr^3): 73.98
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1027.0647
Zero-point vibrational energy (Hartree): 0.134303
Internal energy at 0 K (Hartree): -421.793128
Internal energy at 298.15 K (Hartree): -421.784887
Enthalpy at 298.15 K (Hartree): -421.783943
Free energy at 298.15 K (Hartree): -421.825818
Heat capacity at 298.15 K (cal/mol K): 31.056
Atomization energy at 0 K (kcal/mol): -1715.8493144381
Atomization energy at 298.15 K (kcal/mol): -1725.7878019801
Atomization enthalpy at 298.15 K (kcal/mol): -1735.2707179881
Atomization free energy at 298.15 K (kcal/mol): -1600.2226235711