Molecule SMILES: COC12CC3C1C2N3C
Rotational constants A, B, C (GHz): 3.021, 1.37433, 1.23671
Dipole moment mu (Debye): 1.239
Isotropic polarizability alpha (Bohr^3): 78.72
HOMO energy (Hartree): -0.1964
LUMO energy (Hartree): 0.0901
HOMO-LUMO gap (Hartree): 0.2865
Electronic spatial extent r2 (Bohr^2): 1114.5673
Zero-point vibrational energy (Hartree): 0.170126
Internal energy at 0 K (Hartree): -403.058782
Internal energy at 298.15 K (Hartree): -403.050299
Enthalpy at 298.15 K (Hartree): -403.049355
Free energy at 298.15 K (Hartree): -403.091827
Heat capacity at 298.15 K (cal/mol K): 32.598
Atomization energy at 0 K (kcal/mol): -1869.9360319151
Atomization energy at 298.15 K (kcal/mol): -1882.3883205111
Atomization enthalpy at 298.15 K (kcal/mol): -1893.650224534
Atomization free energy at 298.15 K (kcal/mol): -1734.4235808381