Molecule SMILES: N=C1OC2C(C#C)C12
Rotational constants A, B, C (GHz): 3.61269, 1.89972, 1.57378
Dipole moment mu (Debye): 2.4274
Isotropic polarizability alpha (Bohr^3): 65.39
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0025
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 816.6726
Zero-point vibrational energy (Hartree): 0.094609
Internal energy at 0 K (Hartree): -361.389799
Internal energy at 298.15 K (Hartree): -361.383031
Enthalpy at 298.15 K (Hartree): -361.382086
Free energy at 298.15 K (Hartree): -361.420793
Heat capacity at 298.15 K (cal/mol K): 25.761
Atomization energy at 0 K (kcal/mol): -1355.019089258
Atomization energy at 298.15 K (kcal/mol): -1362.327059072
Atomization enthalpy at 298.15 K (kcal/mol): -1369.43799106
Atomization free energy at 298.15 K (kcal/mol): -1267.459620943