Molecule SMILES: N=C1OCC11NC1C#C
Rotational constants A, B, C (GHz): 2.8456, 1.35189, 1.0752
Dipole moment mu (Debye): 3.5327
Isotropic polarizability alpha (Bohr^3): 74.17
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0009
HOMO-LUMO gap (Hartree): 0.2549
Electronic spatial extent r2 (Bohr^2): 1113.8891
Zero-point vibrational energy (Hartree): 0.111668
Internal energy at 0 K (Hartree): -416.728489
Internal energy at 298.15 K (Hartree): -416.720413
Enthalpy at 298.15 K (Hartree): -416.719468
Free energy at 298.15 K (Hartree): -416.761359
Heat capacity at 298.15 K (cal/mol K): 30.194
Atomization energy at 0 K (kcal/mol): -1514.7552702621
Atomization energy at 298.15 K (kcal/mol): -1523.019563792
Atomization enthalpy at 298.15 K (kcal/mol): -1531.315860281
Atomization free energy at 298.15 K (kcal/mol): -1412.252302621