Molecule SMILES: OC1C2NCC12OC=N
Rotational constants A, B, C (GHz): 3.34254, 1.10077, 0.96113
Dipole moment mu (Debye): 2.0817
Isotropic polarizability alpha (Bohr^3): 70.71
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2572
Electronic spatial extent r2 (Bohr^2): 1237.9008
Zero-point vibrational energy (Hartree): 0.135796
Internal energy at 0 K (Hartree): -455.074302
Internal energy at 298.15 K (Hartree): -455.065919
Enthalpy at 298.15 K (Hartree): -455.064975
Free energy at 298.15 K (Hartree): -455.107813
Heat capacity at 298.15 K (cal/mol K): 31.195
Atomization energy at 0 K (kcal/mol): -1594.737567402
Atomization energy at 298.15 K (kcal/mol): -1604.585693648
Atomization enthalpy at 298.15 K (kcal/mol): -1614.068609656
Atomization free energy at 298.15 K (kcal/mol): -1479.009847586