Molecule SMILES: CCC1C2(C)COC12C
Rotational constants A, B, C (GHz): 2.11042, 1.28647, 1.17316
Dipole moment mu (Debye): 1.6449
Isotropic polarizability alpha (Bohr^3): 86.62
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.0832
HOMO-LUMO gap (Hartree): 0.306
Electronic spatial extent r2 (Bohr^2): 1285.1503
Zero-point vibrational energy (Hartree): 0.203763
Internal energy at 0 K (Hartree): -388.266898
Internal energy at 298.15 K (Hartree): -388.256734
Enthalpy at 298.15 K (Hartree): -388.255789
Free energy at 298.15 K (Hartree): -388.301695
Heat capacity at 298.15 K (cal/mol K): 37.888
Atomization energy at 0 K (kcal/mol): -2148.7922463891
Atomization energy at 298.15 K (kcal/mol): -2162.8559780971
Atomization enthalpy at 298.15 K (kcal/mol): -2175.896242626
Atomization free energy at 298.15 K (kcal/mol): -1994.6308553411