Molecule SMILES: CC1C2COCC1C2C
Rotational constants A, B, C (GHz): 2.1985, 1.61225, 1.36742
Dipole moment mu (Debye): 1.4788
Isotropic polarizability alpha (Bohr^3): 84.81
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0822
HOMO-LUMO gap (Hartree): 0.3218
Electronic spatial extent r2 (Bohr^2): 1120.2915
Zero-point vibrational energy (Hartree): 0.207294
Internal energy at 0 K (Hartree): -388.284631
Internal energy at 298.15 K (Hartree): -388.275875
Enthalpy at 298.15 K (Hartree): -388.274931
Free energy at 298.15 K (Hartree): -388.317737
Heat capacity at 298.15 K (cal/mol K): 34.324
Atomization energy at 0 K (kcal/mol): -2159.919863486
Atomization energy at 298.15 K (kcal/mol): -2174.867127866
Atomization enthalpy at 298.15 K (kcal/mol): -2187.908019904
Atomization free energy at 298.15 K (kcal/mol): -2004.6973547191