Molecule SMILES: CCC12CC1COC2C
Rotational constants A, B, C (GHz): 2.1357, 1.49119, 1.22286
Dipole moment mu (Debye): 1.524
Isotropic polarizability alpha (Bohr^3): 84.91
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.082
HOMO-LUMO gap (Hartree): 0.3272
Electronic spatial extent r2 (Bohr^2): 1196.9228
Zero-point vibrational energy (Hartree): 0.206021
Internal energy at 0 K (Hartree): -388.297739
Internal energy at 298.15 K (Hartree): -388.288477
Enthalpy at 298.15 K (Hartree): -388.287533
Free energy at 298.15 K (Hartree): -388.331472
Heat capacity at 298.15 K (cal/mol K): 35.796
Atomization energy at 0 K (kcal/mol): -2168.145251458
Atomization energy at 298.15 K (kcal/mol): -2182.7749962841
Atomization enthalpy at 298.15 K (kcal/mol): -2195.815888322
Atomization free energy at 298.15 K (kcal/mol): -2013.3161908341