Molecule SMILES: N=C1NC(C#C)C2OC12
Rotational constants A, B, C (GHz): 3.3202, 1.36239, 1.11474
Dipole moment mu (Debye): 3.3185
Isotropic polarizability alpha (Bohr^3): 73.15
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 1071.5984
Zero-point vibrational energy (Hartree): 0.11276
Internal energy at 0 K (Hartree): -416.755911
Internal energy at 298.15 K (Hartree): -416.74814
Enthalpy at 298.15 K (Hartree): -416.747196
Free energy at 298.15 K (Hartree): -416.788269
Heat capacity at 298.15 K (cal/mol K): 29.651
Atomization energy at 0 K (kcal/mol): -1531.96282206
Atomization energy at 298.15 K (kcal/mol): -1540.418505835
Atomization enthalpy at 298.15 K (kcal/mol): -1548.715429833
Atomization free energy at 298.15 K (kcal/mol): -1429.138569811