Molecule SMILES: O=C1CN2C=NCC12
Rotational constants A, B, C (GHz): 4.14695, 2.05202, 1.60188
Dipole moment mu (Debye): 1.7304
Isotropic polarizability alpha (Bohr^3): 62.09
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0388
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 777.965
Zero-point vibrational energy (Hartree): 0.108989
Internal energy at 0 K (Hartree): -378.720679
Internal energy at 298.15 K (Hartree): -378.714467
Enthalpy at 298.15 K (Hartree): -378.713522
Free energy at 298.15 K (Hartree): -378.751316
Heat capacity at 298.15 K (cal/mol K): 23.322
Atomization energy at 0 K (kcal/mol): -1413.70247592
Atomization energy at 298.15 K (kcal/mol): -1422.247265973
Atomization enthalpy at 298.15 K (kcal/mol): -1429.951193966
Atomization free energy at 298.15 K (kcal/mol): -1318.925399087