Molecule SMILES: CC12C3C4CC1OC2C34
Rotational constants A, B, C (GHz): 2.58264, 2.04639, 1.80382
Dipole moment mu (Debye): 1.9022
Isotropic polarizability alpha (Bohr^3): 76.87
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0768
HOMO-LUMO gap (Hartree): 0.3098
Electronic spatial extent r2 (Bohr^2): 889.5168
Zero-point vibrational energy (Hartree): 0.161421
Internal energy at 0 K (Hartree): -385.85412
Internal energy at 298.15 K (Hartree): -385.847447
Enthalpy at 298.15 K (Hartree): -385.846503
Free energy at 298.15 K (Hartree): -385.884654
Heat capacity at 298.15 K (cal/mol K): 28.391
Atomization energy at 0 K (kcal/mol): -1890.4555762151
Atomization energy at 298.15 K (kcal/mol): -1903.1557308661
Atomization enthalpy at 298.15 K (kcal/mol): -1913.824638884
Atomization free energy at 298.15 K (kcal/mol): -1760.3610378441