Molecule SMILES: CN1C(=N)COCC1=N
Rotational constants A, B, C (GHz): 2.1447, 1.95764, 1.064
Dipole moment mu (Debye): 2.5432
Isotropic polarizability alpha (Bohr^3): 77.38
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): -0.0045
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 1107.4636
Zero-point vibrational energy (Hartree): 0.149675
Internal energy at 0 K (Hartree): -435.2822
Internal energy at 298.15 K (Hartree): -435.273642
Enthalpy at 298.15 K (Hartree): -435.272697
Free energy at 298.15 K (Hartree): -435.3166
Heat capacity at 298.15 K (cal/mol K): 31.244
Atomization energy at 0 K (kcal/mol): -1712.924494989
Atomization energy at 298.15 K (kcal/mol): -1723.551359904
Atomization enthalpy at 298.15 K (kcal/mol): -1733.626644408
Atomization free energy at 298.15 K (kcal/mol): -1591.017066541