Molecule SMILES: CC1C2CC2CCC1=O
Rotational constants A, B, C (GHz): 2.20017, 1.79019, 1.18002
Dipole moment mu (Debye): 2.8663
Isotropic polarizability alpha (Bohr^3): 81.29
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.0108
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1116.4454
Zero-point vibrational energy (Hartree): 0.183921
Internal energy at 0 K (Hartree): -387.117603
Internal energy at 298.15 K (Hartree): -387.109105
Enthalpy at 298.15 K (Hartree): -387.10816
Free energy at 298.15 K (Hartree): -387.150818
Heat capacity at 298.15 K (cal/mol K): 32.999
Atomization energy at 0 K (kcal/mol): -2055.450910148
Atomization energy at 298.15 K (kcal/mol): -2068.7829663621
Atomization enthalpy at 298.15 K (kcal/mol): -2080.637238881
Atomization free energy at 298.15 K (kcal/mol): -1913.6677616341