Molecule SMILES: CC1CCC2COC12C
Rotational constants A, B, C (GHz): 2.03051, 1.84618, 1.37361
Dipole moment mu (Debye): 1.6142
Isotropic polarizability alpha (Bohr^3): 84.22
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3159
Electronic spatial extent r2 (Bohr^2): 1100.2074
Zero-point vibrational energy (Hartree): 0.206582
Internal energy at 0 K (Hartree): -388.306136
Internal energy at 298.15 K (Hartree): -388.297299
Enthalpy at 298.15 K (Hartree): -388.296354
Free energy at 298.15 K (Hartree): -388.339
Heat capacity at 298.15 K (cal/mol K): 34.995
Atomization energy at 0 K (kcal/mol): -2173.414444531
Atomization energy at 298.15 K (kcal/mol): -2188.3108806821
Atomization enthalpy at 298.15 K (kcal/mol): -2201.351145211
Atomization free energy at 298.15 K (kcal/mol): -2018.0400785861