Molecule SMILES: CC1(C)CCC1C=O
Rotational constants A, B, C (GHz): 2.77741, 1.6204, 1.37297
Dipole moment mu (Debye): 2.8847
Isotropic polarizability alpha (Bohr^3): 75.64
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1018.8287
Zero-point vibrational energy (Hartree): 0.175267
Internal energy at 0 K (Hartree): -349.012657
Internal energy at 298.15 K (Hartree): -349.003821
Enthalpy at 298.15 K (Hartree): -349.002877
Free energy at 298.15 K (Hartree): -349.046102
Heat capacity at 298.15 K (cal/mol K): 32.879
Atomization energy at 0 K (kcal/mol): -1893.444401582
Atomization energy at 298.15 K (kcal/mol): -1905.6751795011
Atomization enthalpy at 298.15 K (kcal/mol): -1916.937711033
Atomization free energy at 298.15 K (kcal/mol): -1760.9326985431