Molecule SMILES: CCN=c1ncocn1
Rotational constants A, B, C (GHz): 4.70672, 0.98839, 0.85911
Dipole moment mu (Debye): 3.3074
Isotropic polarizability alpha (Bohr^3): 78.24
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0441
HOMO-LUMO gap (Hartree): 0.2027
Electronic spatial extent r2 (Bohr^2): 1334.0441
Zero-point vibrational energy (Hartree): 0.125078
Internal energy at 0 K (Hartree): -434.088542
Internal energy at 298.15 K (Hartree): -434.080424
Enthalpy at 298.15 K (Hartree): -434.07948
Free energy at 298.15 K (Hartree): -434.122646
Heat capacity at 298.15 K (cal/mol K): 29.004
Atomization energy at 0 K (kcal/mol): -1591.744976981
Atomization energy at 298.15 K (kcal/mol): -1600.870840368
Atomization enthalpy at 298.15 K (kcal/mol): -1609.760760371
Atomization free energy at 298.15 K (kcal/mol): -1483.022767641