Molecule SMILES: CC1NC1C1=NC=CN1
Rotational constants A, B, C (GHz): 3.68995, 1.12177, 1.09932
Dipole moment mu (Debye): 2.8449
Isotropic polarizability alpha (Bohr^3): 78.88
HOMO energy (Hartree): -0.21
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2417
Electronic spatial extent r2 (Bohr^2): 1186.8636
Zero-point vibrational energy (Hartree): 0.150387
Internal energy at 0 K (Hartree): -398.14993
Internal energy at 298.15 K (Hartree): -398.141966
Enthalpy at 298.15 K (Hartree): -398.141022
Free energy at 298.15 K (Hartree): -398.182799
Heat capacity at 298.15 K (cal/mol K): 30.291
Atomization energy at 0 K (kcal/mol): -1766.599732322
Atomization energy at 298.15 K (kcal/mol): -1777.5999650921
Atomization enthalpy at 298.15 K (kcal/mol): -1787.675877105
Atomization free energy at 298.15 K (kcal/mol): -1643.987611267