Molecule SMILES: ON=C1CN2C=NCC12
Rotational constants A, B, C (GHz): 3.82693, 1.2125, 1.05996
Dipole moment mu (Debye): 1.903
Isotropic polarizability alpha (Bohr^3): 73.21
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0102
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1120.5459
Zero-point vibrational energy (Hartree): 0.12585
Internal energy at 0 K (Hartree): -434.004163
Internal energy at 298.15 K (Hartree): -433.996689
Enthalpy at 298.15 K (Hartree): -433.995744
Free energy at 298.15 K (Hartree): -434.0365
Heat capacity at 298.15 K (cal/mol K): 28.224
Atomization energy at 0 K (kcal/mol): -1538.79639507
Atomization energy at 298.15 K (kcal/mol): -1548.326374253
Atomization enthalpy at 298.15 K (kcal/mol): -1557.215666747
Atomization free energy at 298.15 K (kcal/mol): -1428.965377327