Molecule SMILES: CN=c1n(nnn1C)C
Rotational constants A, B, C (GHz): 2.25963, 1.75865, 1.00796
Dipole moment mu (Debye): 1.4815
Isotropic polarizability alpha (Bohr^3): 77.88
HOMO energy (Hartree): -0.1997
LUMO energy (Hartree): -0.0067
HOMO-LUMO gap (Hartree): 0.193
Electronic spatial extent r2 (Bohr^2): 1174.0623
Zero-point vibrational energy (Hartree): 0.146821
Internal energy at 0 K (Hartree): -431.411681
Internal energy at 298.15 K (Hartree): -431.401855
Enthalpy at 298.15 K (Hartree): -431.40091
Free energy at 298.15 K (Hartree): -431.447008
Heat capacity at 298.15 K (cal/mol K): 33.236
Atomization energy at 0 K (kcal/mol): -1633.299877979
Atomization energy at 298.15 K (kcal/mol): -1643.130433973
Atomization enthalpy at 298.15 K (kcal/mol): -1653.205718477
Atomization free energy at 298.15 K (kcal/mol): -1511.613960208