Molecule SMILES: OC1C2C3CC1(C=O)C23
Rotational constants A, B, C (GHz): 2.66039, 1.67033, 1.33309
Dipole moment mu (Debye): 2.2146
Isotropic polarizability alpha (Bohr^3): 72.26
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.0343
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 986.2428
Zero-point vibrational energy (Hartree): 0.135673
Internal energy at 0 K (Hartree): -421.78108
Internal energy at 298.15 K (Hartree): -421.773377
Enthalpy at 298.15 K (Hartree): -421.772432
Free energy at 298.15 K (Hartree): -421.813556
Heat capacity at 298.15 K (cal/mol K): 29.661
Atomization energy at 0 K (kcal/mol): -1708.289086006
Atomization energy at 298.15 K (kcal/mol): -1718.56517339
Atomization enthalpy at 298.15 K (kcal/mol): -1728.047461889
Atomization free energy at 298.15 K (kcal/mol): -1592.528108213