Molecule SMILES: CC12C3C1C1OCC3C21
Rotational constants A, B, C (GHz): 4.03234, 1.53079, 1.41553
Dipole moment mu (Debye): 1.8199
Isotropic polarizability alpha (Bohr^3): 77.67
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0991
HOMO-LUMO gap (Hartree): 0.3286
Electronic spatial extent r2 (Bohr^2): 979.4213
Zero-point vibrational energy (Hartree): 0.161585
Internal energy at 0 K (Hartree): -385.849439
Internal energy at 298.15 K (Hartree): -385.842583
Enthalpy at 298.15 K (Hartree): -385.841639
Free energy at 298.15 K (Hartree): -385.880323
Heat capacity at 298.15 K (cal/mol K): 28.353
Atomization energy at 0 K (kcal/mol): -1887.5182065861
Atomization energy at 298.15 K (kcal/mol): -1900.1035270901
Atomization enthalpy at 298.15 K (kcal/mol): -1910.772435108
Atomization free energy at 298.15 K (kcal/mol): -1757.643296365