Molecule SMILES: CCC1CCC=CC1=O
Rotational constants A, B, C (GHz): 2.76592, 1.28474, 0.94438
Dipole moment mu (Debye): 3.4439
Isotropic polarizability alpha (Bohr^3): 85.66
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): -0.0467
HOMO-LUMO gap (Hartree): 0.1888
Electronic spatial extent r2 (Bohr^2): 1295.4067
Zero-point vibrational energy (Hartree): 0.183461
Internal energy at 0 K (Hartree): -387.13936
Internal energy at 298.15 K (Hartree): -387.130501
Enthalpy at 298.15 K (Hartree): -387.129557
Free energy at 298.15 K (Hartree): -387.172984
Heat capacity at 298.15 K (cal/mol K): 33.749
Atomization energy at 0 K (kcal/mol): -2069.1036234611
Atomization energy at 298.15 K (kcal/mol): -2082.2091489261
Atomization enthalpy at 298.15 K (kcal/mol): -2094.064048954
Atomization free energy at 298.15 K (kcal/mol): -1927.5771261281