Molecule SMILES: CC1CC2C3C1OC23C
Rotational constants A, B, C (GHz): 3.8472, 1.32888, 1.23264
Dipole moment mu (Debye): 1.512
Isotropic polarizability alpha (Bohr^3): 81.41
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): 0.0874
HOMO-LUMO gap (Hartree): 0.3063
Electronic spatial extent r2 (Bohr^2): 1120.4317
Zero-point vibrational energy (Hartree): 0.183167
Internal energy at 0 K (Hartree): -387.073995
Internal energy at 298.15 K (Hartree): -387.065863
Enthalpy at 298.15 K (Hartree): -387.064919
Free energy at 298.15 K (Hartree): -387.106169
Heat capacity at 298.15 K (cal/mol K): 32.596
Atomization energy at 0 K (kcal/mol): -2028.0864976761
Atomization energy at 298.15 K (kcal/mol): -2041.6482221841
Atomization enthalpy at 298.15 K (kcal/mol): -2053.503122212
Atomization free energy at 298.15 K (kcal/mol): -1885.6501122931