Molecule SMILES: OC1C2C3CC1C(=O)C23
Rotational constants A, B, C (GHz): 2.9513, 1.64419, 1.48423
Dipole moment mu (Debye): 2.2667
Isotropic polarizability alpha (Bohr^3): 70.88
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 933.781
Zero-point vibrational energy (Hartree): 0.138527
Internal energy at 0 K (Hartree): -421.850182
Internal energy at 298.15 K (Hartree): -421.843351
Enthalpy at 298.15 K (Hartree): -421.842407
Free energy at 298.15 K (Hartree): -421.88117
Heat capacity at 298.15 K (cal/mol K): 27.932
Atomization energy at 0 K (kcal/mol): -1751.6512129241
Atomization energy at 298.15 K (kcal/mol): -1762.474488156
Atomization enthalpy at 298.15 K (kcal/mol): -1771.957404164
Atomization free energy at 298.15 K (kcal/mol): -1634.9565017391