Molecule SMILES: C1C2CC3OC3C12
Rotational constants A, B, C (GHz): 4.73112, 3.26011, 2.57156
Dipole moment mu (Debye): 1.8629
Isotropic polarizability alpha (Bohr^3): 58.88
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.083
HOMO-LUMO gap (Hartree): 0.3368
Electronic spatial extent r2 (Bohr^2): 579.4512
Zero-point vibrational energy (Hartree): 0.127339
Internal energy at 0 K (Hartree): -308.493663
Internal energy at 298.15 K (Hartree): -308.488413
Enthalpy at 298.15 K (Hartree): -308.487469
Free energy at 298.15 K (Hartree): -308.522312
Heat capacity at 298.15 K (cal/mol K): 21.576
Atomization energy at 0 K (kcal/mol): -1472.3042864121
Atomization energy at 298.15 K (kcal/mol): -1482.341920376
Atomization enthalpy at 298.15 K (kcal/mol): -1490.640099392
Atomization free energy at 298.15 K (kcal/mol): -1372.652092158