Molecule SMILES: CC1CC2=CNN=C2N1
Rotational constants A, B, C (GHz): 3.76546, 1.35877, 1.14608
Dipole moment mu (Debye): 2.1433
Isotropic polarizability alpha (Bohr^3): 78.1
HOMO energy (Hartree): -0.1888
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1092.7145
Zero-point vibrational energy (Hartree): 0.151466
Internal energy at 0 K (Hartree): -398.150694
Internal energy at 298.15 K (Hartree): -398.143113
Enthalpy at 298.15 K (Hartree): -398.142169
Free energy at 298.15 K (Hartree): -398.182579
Heat capacity at 298.15 K (cal/mol K): 29.91
Atomization energy at 0 K (kcal/mol): -1767.079149198
Atomization energy at 298.15 K (kcal/mol): -1778.3197179151
Atomization enthalpy at 298.15 K (kcal/mol): -1788.395629928
Atomization free energy at 298.15 K (kcal/mol): -1643.849559287