Molecule SMILES: C1OC11C2CC1CCC2
Rotational constants A, B, C (GHz): 2.73387, 1.53637, 1.52892
Dipole moment mu (Debye): 1.6024
Isotropic polarizability alpha (Bohr^3): 81.24
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0822
HOMO-LUMO gap (Hartree): 0.3348
Electronic spatial extent r2 (Bohr^2): 1022.8763
Zero-point vibrational energy (Hartree): 0.185563
Internal energy at 0 K (Hartree): -387.072047
Internal energy at 298.15 K (Hartree): -387.06465
Enthalpy at 298.15 K (Hartree): -387.063706
Free energy at 298.15 K (Hartree): -387.103503
Heat capacity at 298.15 K (cal/mol K): 30.584
Atomization energy at 0 K (kcal/mol): -2026.864110144
Atomization energy at 298.15 K (kcal/mol): -2040.887053767
Atomization enthalpy at 298.15 K (kcal/mol): -2052.741953795
Atomization free energy at 298.15 K (kcal/mol): -1883.977173299