Molecule SMILES: CN=C1CCOC(=N)N1
Rotational constants A, B, C (GHz): 2.77822, 1.34506, 0.93959
Dipole moment mu (Debye): 1.698
Isotropic polarizability alpha (Bohr^3): 78.97
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2349
Electronic spatial extent r2 (Bohr^2): 1235.5195
Zero-point vibrational energy (Hartree): 0.149399
Internal energy at 0 K (Hartree): -435.300043
Internal energy at 298.15 K (Hartree): -435.291524
Enthalpy at 298.15 K (Hartree): -435.290579
Free energy at 298.15 K (Hartree): -435.333517
Heat capacity at 298.15 K (cal/mol K): 31.609
Atomization energy at 0 K (kcal/mol): -1724.1211380761
Atomization energy at 298.15 K (kcal/mol): -1734.772475842
Atomization enthalpy at 298.15 K (kcal/mol): -1744.847760346
Atomization free energy at 298.15 K (kcal/mol): -1601.632636294