Molecule SMILES: CN1C2C3OC(=N)C2C13
Rotational constants A, B, C (GHz): 4.41996, 1.33371, 1.16626
Dipole moment mu (Debye): 1.9285
Isotropic polarizability alpha (Bohr^3): 74.24
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2406
Electronic spatial extent r2 (Bohr^2): 1059.1055
Zero-point vibrational energy (Hartree): 0.13737
Internal energy at 0 K (Hartree): -417.942373
Internal energy at 298.15 K (Hartree): -417.935418
Enthalpy at 298.15 K (Hartree): -417.934474
Free energy at 298.15 K (Hartree): -417.973537
Heat capacity at 298.15 K (cal/mol K): 28.007
Atomization energy at 0 K (kcal/mol): -1648.626785304
Atomization energy at 298.15 K (kcal/mol): -1659.371621911
Atomization enthalpy at 298.15 K (kcal/mol): -1668.854537919
Atomization free energy at 298.15 K (kcal/mol): -1531.682325537