Molecule SMILES: CC1CN1C1=NNN=N1
Rotational constants A, B, C (GHz): 3.79753, 1.26383, 1.10115
Dipole moment mu (Debye): 2.4677
Isotropic polarizability alpha (Bohr^3): 70.97
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 1103.6436
Zero-point vibrational energy (Hartree): 0.126097
Internal energy at 0 K (Hartree): -430.204897
Internal energy at 298.15 K (Hartree): -430.197202
Enthalpy at 298.15 K (Hartree): -430.196258
Free energy at 298.15 K (Hartree): -430.237757
Heat capacity at 298.15 K (cal/mol K): 28.203
Atomization energy at 0 K (kcal/mol): -1503.883676837
Atomization energy at 298.15 K (kcal/mol): -1513.274349022
Atomization enthalpy at 298.15 K (kcal/mol): -1522.164269025
Atomization free energy at 298.15 K (kcal/mol): -1394.020656135