Molecule SMILES: N=C1NC=NC2COC12
Rotational constants A, B, C (GHz): 2.62914, 1.90981, 1.26555
Dipole moment mu (Debye): 2.7647
Isotropic polarizability alpha (Bohr^3): 72.82
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 970.8712
Zero-point vibrational energy (Hartree): 0.12771
Internal energy at 0 K (Hartree): -434.061855
Internal energy at 298.15 K (Hartree): -434.054761
Enthalpy at 298.15 K (Hartree): -434.053817
Free energy at 298.15 K (Hartree): -434.093721
Heat capacity at 298.15 K (cal/mol K): 27.178
Atomization energy at 0 K (kcal/mol): -1574.998644298
Atomization energy at 298.15 K (kcal/mol): -1584.767076901
Atomization enthalpy at 298.15 K (kcal/mol): -1593.656996904
Atomization free energy at 298.15 K (kcal/mol): -1464.872069816