Molecule SMILES: C1OC23CC(C=C2)C13
Rotational constants A, B, C (GHz): 4.02346, 2.31959, 2.17189
Dipole moment mu (Debye): 1.8087
Isotropic polarizability alpha (Bohr^3): 68.79
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 706.2449
Zero-point vibrational energy (Hartree): 0.131774
Internal energy at 0 K (Hartree): -346.467209
Internal energy at 298.15 K (Hartree): -346.461531
Enthalpy at 298.15 K (Hartree): -346.460587
Free energy at 298.15 K (Hartree): -346.496446
Heat capacity at 298.15 K (cal/mol K): 24.505
Atomization energy at 0 K (kcal/mol): -1551.8561123781
Atomization energy at 298.15 K (kcal/mol): -1562.514352743
Atomization enthalpy at 298.15 K (kcal/mol): -1571.404900255
Atomization free energy at 298.15 K (kcal/mol): -1443.445775011