Molecule SMILES: CNC1(C)COC1=NC
Rotational constants A, B, C (GHz): 2.19868, 1.3482, 1.07966
Dipole moment mu (Debye): 2.2921
Isotropic polarizability alpha (Bohr^3): 81.92
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 1265.0462
Zero-point vibrational energy (Hartree): 0.181044
Internal energy at 0 K (Hartree): -420.389915
Internal energy at 298.15 K (Hartree): -420.379548
Enthalpy at 298.15 K (Hartree): -420.378603
Free energy at 298.15 K (Hartree): -420.425428
Heat capacity at 298.15 K (cal/mol K): 36.86
Atomization energy at 0 K (kcal/mol): -1928.778178354
Atomization energy at 298.15 K (kcal/mol): -1940.936165229
Atomization enthalpy at 298.15 K (kcal/mol): -1952.790437748
Atomization free energy at 298.15 K (kcal/mol): -1787.820831684