Molecule SMILES: c1[nH]c(=NC2CC2)on1
Rotational constants A, B, C (GHz): 4.51411, 1.13765, 0.97949
Dipole moment mu (Debye): 3.3343
Isotropic polarizability alpha (Bohr^3): 73.53
HOMO energy (Hartree): -0.2085
LUMO energy (Hartree): -0.0001
HOMO-LUMO gap (Hartree): 0.2083
Electronic spatial extent r2 (Bohr^2): 1184.8903
Zero-point vibrational energy (Hartree): 0.125155
Internal energy at 0 K (Hartree): -434.030538
Internal energy at 298.15 K (Hartree): -434.02274
Enthalpy at 298.15 K (Hartree): -434.021796
Free energy at 298.15 K (Hartree): -434.06335
Heat capacity at 298.15 K (cal/mol K): 29.147
Atomization energy at 0 K (kcal/mol): -1555.346944945
Atomization energy at 298.15 K (kcal/mol): -1564.673611212
Atomization enthalpy at 298.15 K (kcal/mol): -1573.563531215
Atomization free energy at 298.15 K (kcal/mol): -1445.813993977