Molecule SMILES: OC12CC1C1CC2C1=O
Rotational constants A, B, C (GHz): 2.7408, 1.78472, 1.43045
Dipole moment mu (Debye): 3.6449
Isotropic polarizability alpha (Bohr^3): 71.52
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2355
Electronic spatial extent r2 (Bohr^2): 941.0362
Zero-point vibrational energy (Hartree): 0.136808
Internal energy at 0 K (Hartree): -421.795166
Internal energy at 298.15 K (Hartree): -421.788026
Enthalpy at 298.15 K (Hartree): -421.787082
Free energy at 298.15 K (Hartree): -421.826378
Heat capacity at 298.15 K (cal/mol K): 29.285
Atomization energy at 0 K (kcal/mol): -1717.1281777801
Atomization energy at 298.15 K (kcal/mol): -1727.7575527311
Atomization enthalpy at 298.15 K (kcal/mol): -1737.240468739
Atomization free energy at 298.15 K (kcal/mol): -1600.5740286111