Molecule SMILES: CC12OC3C1CC=CC23
Rotational constants A, B, C (GHz): 2.777, 1.63043, 1.58314
Dipole moment mu (Debye): 1.9601
Isotropic polarizability alpha (Bohr^3): 79.61
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 972.1162
Zero-point vibrational energy (Hartree): 0.160325
Internal energy at 0 K (Hartree): -385.847191
Internal energy at 298.15 K (Hartree): -385.839889
Enthalpy at 298.15 K (Hartree): -385.838945
Free energy at 298.15 K (Hartree): -385.878473
Heat capacity at 298.15 K (cal/mol K): 29.981
Atomization energy at 0 K (kcal/mol): -1886.1075663541
Atomization energy at 298.15 K (kcal/mol): -1898.4130178441
Atomization enthalpy at 298.15 K (kcal/mol): -1909.081925862
Atomization free energy at 298.15 K (kcal/mol): -1756.482404715