Molecule SMILES: N=C1CN=C2CC=CN12
Rotational constants A, B, C (GHz): 3.18876, 1.73687, 1.14026
Dipole moment mu (Debye): 1.2205
Isotropic polarizability alpha (Bohr^3): 79.64
HOMO energy (Hartree): -0.2061
LUMO energy (Hartree): -0.0074
HOMO-LUMO gap (Hartree): 0.1987
Electronic spatial extent r2 (Bohr^2): 1020.1611
Zero-point vibrational energy (Hartree): 0.127361
Internal energy at 0 K (Hartree): -396.966604
Internal energy at 298.15 K (Hartree): -396.959664
Enthalpy at 298.15 K (Hartree): -396.958719
Free energy at 298.15 K (Hartree): -396.997993
Heat capacity at 298.15 K (cal/mol K): 27.188
Atomization energy at 0 K (kcal/mol): -1651.903637302
Atomization energy at 298.15 K (kcal/mol): -1661.7693338
Atomization enthalpy at 298.15 K (kcal/mol): -1670.658626294
Atomization free energy at 298.15 K (kcal/mol): -1541.733764699