Molecule SMILES: COC1C(C)NC1=NC
Rotational constants A, B, C (GHz): 1.9872, 1.44578, 0.93832
Dipole moment mu (Debye): 1.8683
Isotropic polarizability alpha (Bohr^3): 82.97
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.2513
Electronic spatial extent r2 (Bohr^2): 1335.6759
Zero-point vibrational energy (Hartree): 0.18047
Internal energy at 0 K (Hartree): -420.387278
Internal energy at 298.15 K (Hartree): -420.376699
Enthalpy at 298.15 K (Hartree): -420.375754
Free energy at 298.15 K (Hartree): -420.42352
Heat capacity at 298.15 K (cal/mol K): 37.003
Atomization energy at 0 K (kcal/mol): -1927.123437121
Atomization energy at 298.15 K (kcal/mol): -1939.148392088
Atomization enthalpy at 298.15 K (kcal/mol): -1951.002664607
Atomization free energy at 298.15 K (kcal/mol): -1786.623544512