Molecule SMILES: CC12CC3C4OC4C1N23
Rotational constants A, B, C (GHz): 3.51023, 1.6317, 1.51044
Dipole moment mu (Debye): 0.1512
Isotropic polarizability alpha (Bohr^3): 73.35
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0561
HOMO-LUMO gap (Hartree): 0.2871
Electronic spatial extent r2 (Bohr^2): 939.4105
Zero-point vibrational energy (Hartree): 0.1492
Internal energy at 0 K (Hartree): -401.888367
Internal energy at 298.15 K (Hartree): -401.881525
Enthalpy at 298.15 K (Hartree): -401.880581
Free energy at 298.15 K (Hartree): -401.919219
Heat capacity at 298.15 K (cal/mol K): 28.286
Atomization energy at 0 K (kcal/mol): -1763.3417055941
Atomization energy at 298.15 K (kcal/mol): -1775.0466309711
Atomization enthalpy at 298.15 K (kcal/mol): -1785.122542984
Atomization free energy at 298.15 K (kcal/mol): -1639.8240890521