Molecule SMILES: CC1C2CCC1C2CO
Rotational constants A, B, C (GHz): 2.81765, 1.17703, 1.06539
Dipole moment mu (Debye): 1.3702
Isotropic polarizability alpha (Bohr^3): 85.48
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.338
Electronic spatial extent r2 (Bohr^2): 1276.2719
Zero-point vibrational energy (Hartree): 0.20767
Internal energy at 0 K (Hartree): -388.276941
Internal energy at 298.15 K (Hartree): -388.268108
Enthalpy at 298.15 K (Hartree): -388.267164
Free energy at 298.15 K (Hartree): -388.310299
Heat capacity at 298.15 K (cal/mol K): 34.793
Atomization energy at 0 K (kcal/mol): -2155.0943192761
Atomization energy at 298.15 K (kcal/mol): -2169.9932654631
Atomization enthalpy at 298.15 K (kcal/mol): -2183.034157501
Atomization free energy at 298.15 K (kcal/mol): -2000.0299427771