Molecule SMILES: OC12CC1C=CCC2=O
Rotational constants A, B, C (GHz): 2.38885, 1.93937, 1.24937
Dipole moment mu (Debye): 2.8076
Isotropic polarizability alpha (Bohr^3): 74.1
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 999.3261
Zero-point vibrational energy (Hartree): 0.136326
Internal energy at 0 K (Hartree): -421.847944
Internal energy at 298.15 K (Hartree): -421.840361
Enthalpy at 298.15 K (Hartree): -421.839417
Free energy at 298.15 K (Hartree): -421.879732
Heat capacity at 298.15 K (cal/mol K): 30.335
Atomization energy at 0 K (kcal/mol): -1750.2468477821
Atomization energy at 298.15 K (kcal/mol): -1760.5982362461
Atomization enthalpy at 298.15 K (kcal/mol): -1770.081152254
Atomization free energy at 298.15 K (kcal/mol): -1634.0541437971