Molecule SMILES: C1CC2C3OC2C3C1
Rotational constants A, B, C (GHz): 4.09713, 2.1377, 1.73393
Dipole moment mu (Debye): 2.2176
Isotropic polarizability alpha (Bohr^3): 70.27
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.3007
Electronic spatial extent r2 (Bohr^2): 798.3166
Zero-point vibrational energy (Hartree): 0.156909
Internal energy at 0 K (Hartree): -347.752117
Internal energy at 298.15 K (Hartree): -347.746121
Enthalpy at 298.15 K (Hartree): -347.745177
Free energy at 298.15 K (Hartree): -347.7819
Heat capacity at 298.15 K (cal/mol K): 25.098
Atomization energy at 0 K (kcal/mol): -1730.295826636
Atomization energy at 298.15 K (kcal/mol): -1742.5316246271
Atomization enthalpy at 298.15 K (kcal/mol): -1752.608164149
Atomization free energy at 298.15 K (kcal/mol): -1608.8571474111