Molecule SMILES: COC1C2NC2C11CN1
Rotational constants A, B, C (GHz): 2.25679, 1.7298, 1.27795
Dipole moment mu (Debye): 1.4319
Isotropic polarizability alpha (Bohr^3): 75.31
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.2982
Electronic spatial extent r2 (Bohr^2): 1057.4575
Zero-point vibrational energy (Hartree): 0.159628
Internal energy at 0 K (Hartree): -419.108168
Internal energy at 298.15 K (Hartree): -419.099774
Enthalpy at 298.15 K (Hartree): -419.09883
Free energy at 298.15 K (Hartree): -419.141089
Heat capacity at 298.15 K (cal/mol K): 31.909
Atomization energy at 0 K (kcal/mol): -1752.322020045
Atomization energy at 298.15 K (kcal/mol): -1763.9409766891
Atomization enthalpy at 298.15 K (kcal/mol): -1774.609884707
Atomization free energy at 298.15 K (kcal/mol): -1623.109131819