Molecule SMILES: CN1C2C1C1C3CN1C23
Rotational constants A, B, C (GHz): 5.1527, 1.29581, 1.26919
Dipole moment mu (Debye): 1.1261
Isotropic polarizability alpha (Bohr^3): 79.7
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.2977
Electronic spatial extent r2 (Bohr^2): 1057.1977
Zero-point vibrational energy (Hartree): 0.161581
Internal energy at 0 K (Hartree): -381.95961
Internal energy at 298.15 K (Hartree): -381.952888
Enthalpy at 298.15 K (Hartree): -381.951944
Free energy at 298.15 K (Hartree): -381.990297
Heat capacity at 298.15 K (cal/mol K): 28.249
Atomization energy at 0 K (kcal/mol): -1795.776390786
Atomization energy at 298.15 K (kcal/mol): -1808.445169987
Atomization enthalpy at 298.15 K (kcal/mol): -1819.114078005
Atomization free energy at 298.15 K (kcal/mol): -1665.417671126