Molecule SMILES: N=C1NC(=N)OCCO1
Rotational constants A, B, C (GHz): 2.45345, 1.73895, 1.11667
Dipole moment mu (Debye): 4.3403
Isotropic polarizability alpha (Bohr^3): 70.02
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2553
Electronic spatial extent r2 (Bohr^2): 1056.7799
Zero-point vibrational energy (Hartree): 0.126862
Internal energy at 0 K (Hartree): -471.221122
Internal energy at 298.15 K (Hartree): -471.213365
Enthalpy at 298.15 K (Hartree): -471.212421
Free energy at 298.15 K (Hartree): -471.253989
Heat capacity at 298.15 K (cal/mol K): 28.989
Atomization energy at 0 K (kcal/mol): -1538.264267438
Atomization energy at 298.15 K (kcal/mol): -1547.616034065
Atomization enthalpy at 298.15 K (kcal/mol): -1556.505954068
Atomization free energy at 298.15 K (kcal/mol): -1428.509805793