Molecule SMILES: CC1C2CC2C2(C)OC12
Rotational constants A, B, C (GHz): 2.74892, 1.61047, 1.26292
Dipole moment mu (Debye): 1.8125
Isotropic polarizability alpha (Bohr^3): 81.17
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0843
HOMO-LUMO gap (Hartree): 0.3351
Electronic spatial extent r2 (Bohr^2): 1091.9684
Zero-point vibrational energy (Hartree): 0.182693
Internal energy at 0 K (Hartree): -387.080864
Internal energy at 298.15 K (Hartree): -387.072519
Enthalpy at 298.15 K (Hartree): -387.071574
Free energy at 298.15 K (Hartree): -387.11316
Heat capacity at 298.15 K (cal/mol K): 33.443
Atomization energy at 0 K (kcal/mol): -2032.3968569971
Atomization energy at 298.15 K (kcal/mol): -2045.8249220881
Atomization enthalpy at 298.15 K (kcal/mol): -2057.679194607
Atomization free energy at 298.15 K (kcal/mol): -1890.0370277121