Molecule SMILES: CC1CCC2=NNN=C12
Rotational constants A, B, C (GHz): 2.91372, 1.63015, 1.09963
Dipole moment mu (Debye): 0.8993
Isotropic polarizability alpha (Bohr^3): 77.27
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0032
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 1091.0515
Zero-point vibrational energy (Hartree): 0.151458
Internal energy at 0 K (Hartree): -398.148785
Internal energy at 298.15 K (Hartree): -398.14129
Enthalpy at 298.15 K (Hartree): -398.140346
Free energy at 298.15 K (Hartree): -398.180737
Heat capacity at 298.15 K (cal/mol K): 28.985
Atomization energy at 0 K (kcal/mol): -1765.881234517
Atomization energy at 298.15 K (kcal/mol): -1777.1757690081
Atomization enthalpy at 298.15 K (kcal/mol): -1787.251681021
Atomization free energy at 298.15 K (kcal/mol): -1642.6936877091