Molecule SMILES: CC1N=C2CC3N2C13C
Rotational constants A, B, C (GHz): 2.49555, 2.00555, 1.37652
Dipole moment mu (Debye): 2.3325
Isotropic polarizability alpha (Bohr^3): 80.31
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0392
HOMO-LUMO gap (Hartree): 0.1948
Electronic spatial extent r2 (Bohr^2): 992.1503
Zero-point vibrational energy (Hartree): 0.159008
Internal energy at 0 K (Hartree): -381.981485
Internal energy at 298.15 K (Hartree): -381.97359
Enthalpy at 298.15 K (Hartree): -381.972646
Free energy at 298.15 K (Hartree): -382.013344
Heat capacity at 298.15 K (cal/mol K): 31.376
Atomization energy at 0 K (kcal/mol): -1809.5031501611
Atomization energy at 298.15 K (kcal/mol): -1821.4358613051
Atomization enthalpy at 298.15 K (kcal/mol): -1832.104769323
Atomization free energy at 298.15 K (kcal/mol): -1679.8798710491