Molecule SMILES: NC1=NCC2OC12CO
Rotational constants A, B, C (GHz): 2.68698, 1.63645, 1.15301
Dipole moment mu (Debye): 1.7264
Isotropic polarizability alpha (Bohr^3): 69.4
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 1053.6974
Zero-point vibrational energy (Hartree): 0.137187
Internal energy at 0 K (Hartree): -455.136668
Internal energy at 298.15 K (Hartree): -455.128603
Enthalpy at 298.15 K (Hartree): -455.127659
Free energy at 298.15 K (Hartree): -455.168998
Heat capacity at 298.15 K (cal/mol K): 31.342
Atomization energy at 0 K (kcal/mol): -1633.872793696
Atomization energy at 298.15 K (kcal/mol): -1643.920467804
Atomization enthalpy at 298.15 K (kcal/mol): -1653.403383812
Atomization free energy at 298.15 K (kcal/mol): -1517.403985751