Molecule SMILES: NC1=NCC2OC12
Rotational constants A, B, C (GHz): 5.11402, 2.87284, 2.06683
Dipole moment mu (Debye): 1.9443
Isotropic polarizability alpha (Bohr^3): 54.73
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 617.9992
Zero-point vibrational energy (Hartree): 0.103861
Internal energy at 0 K (Hartree): -340.625597
Internal energy at 298.15 K (Hartree): -340.619915
Enthalpy at 298.15 K (Hartree): -340.618971
Free energy at 298.15 K (Hartree): -340.654742
Heat capacity at 298.15 K (cal/mol K): 22.127
Atomization energy at 0 K (kcal/mol): -1257.88571613
Atomization energy at 298.15 K (kcal/mol): -1265.8739057
Atomization enthalpy at 298.15 K (kcal/mol): -1272.986092706
Atomization free energy at 298.15 K (kcal/mol): -1171.299514274