Molecule SMILES: CC(=N)OC1=CNN=C1
Rotational constants A, B, C (GHz): 4.80031, 0.95036, 0.93466
Dipole moment mu (Debye): 2.743
Isotropic polarizability alpha (Bohr^3): 71.58
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.2572
Electronic spatial extent r2 (Bohr^2): 1286.831
Zero-point vibrational energy (Hartree): 0.125237
Internal energy at 0 K (Hartree): -434.086749
Internal energy at 298.15 K (Hartree): -434.07841
Enthalpy at 298.15 K (Hartree): -434.077466
Free energy at 298.15 K (Hartree): -434.121606
Heat capacity at 298.15 K (cal/mol K): 29.88
Atomization energy at 0 K (kcal/mol): -1590.619853344
Atomization energy at 298.15 K (kcal/mol): -1599.607037242
Atomization enthalpy at 298.15 K (kcal/mol): -1608.496957245
Atomization free energy at 298.15 K (kcal/mol): -1482.370158281