Molecule SMILES: N=C1NC=NC11CCC1
Rotational constants A, B, C (GHz): 2.83448, 1.62962, 1.23564
Dipole moment mu (Debye): 3.1489
Isotropic polarizability alpha (Bohr^3): 78.89
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): -0.0064
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1040.2194
Zero-point vibrational energy (Hartree): 0.149963
Internal energy at 0 K (Hartree): -398.145998
Internal energy at 298.15 K (Hartree): -398.138182
Enthalpy at 298.15 K (Hartree): -398.137238
Free energy at 298.15 K (Hartree): -398.178417
Heat capacity at 298.15 K (cal/mol K): 30.193
Atomization energy at 0 K (kcal/mol): -1764.132366934
Atomization energy at 298.15 K (kcal/mol): -1775.225471036
Atomization enthalpy at 298.15 K (kcal/mol): -1785.301383049
Atomization free energy at 298.15 K (kcal/mol): -1641.237866829