Molecule SMILES: O=C1CN2CCN=C2N1
Rotational constants A, B, C (GHz): 4.55898, 1.3017, 1.04061
Dipole moment mu (Debye): 2.4086
Isotropic polarizability alpha (Bohr^3): 72.12
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): -0.0045
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1092.9547
Zero-point vibrational energy (Hartree): 0.128163
Internal energy at 0 K (Hartree): -434.126712
Internal energy at 298.15 K (Hartree): -434.119728
Enthalpy at 298.15 K (Hartree): -434.118784
Free energy at 298.15 K (Hartree): -434.158206
Heat capacity at 298.15 K (cal/mol K): 26.945
Atomization energy at 0 K (kcal/mol): -1615.696995511
Atomization energy at 298.15 K (kcal/mol): -1625.534454104
Atomization enthalpy at 298.15 K (kcal/mol): -1634.424374107
Atomization free energy at 298.15 K (kcal/mol): -1505.336987681