Molecule SMILES: N=C1NC=C(CC#C)O1
Rotational constants A, B, C (GHz): 5.95245, 0.90634, 0.79037
Dipole moment mu (Debye): 2.9811
Isotropic polarizability alpha (Bohr^3): 74.75
HOMO energy (Hartree): -0.1926
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1362.918
Zero-point vibrational energy (Hartree): 0.111695
Internal energy at 0 K (Hartree): -416.79741
Internal energy at 298.15 K (Hartree): -416.788819
Enthalpy at 298.15 K (Hartree): -416.787875
Free energy at 298.15 K (Hartree): -416.831216
Heat capacity at 298.15 K (cal/mol K): 31.346
Atomization energy at 0 K (kcal/mol): -1558.003818051
Atomization energy at 298.15 K (kcal/mol): -1565.944944446
Atomization enthalpy at 298.15 K (kcal/mol): -1574.241868444
Atomization free energy at 298.15 K (kcal/mol): -1456.088198834