Molecule SMILES: O=C1OC2C(NC12)C#C
Rotational constants A, B, C (GHz): 5.76496, 1.0424, 0.96068
Dipole moment mu (Debye): 4.677
Isotropic polarizability alpha (Bohr^3): 67.96
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0099
HOMO-LUMO gap (Hartree): 0.24
Electronic spatial extent r2 (Bohr^2): 1160.6043
Zero-point vibrational energy (Hartree): 0.100586
Internal energy at 0 K (Hartree): -436.632104
Internal energy at 298.15 K (Hartree): -436.624605
Enthalpy at 298.15 K (Hartree): -436.623661
Free energy at 298.15 K (Hartree): -436.664411
Heat capacity at 298.15 K (cal/mol K): 28.077
Atomization energy at 0 K (kcal/mol): -1466.5437537921
Atomization energy at 298.15 K (kcal/mol): -1474.281567271
Atomization enthalpy at 298.15 K (kcal/mol): -1481.985495264
Atomization free energy at 298.15 K (kcal/mol): -1370.425062717