Molecule SMILES: O=C1NC(CC=C1)C#C
Rotational constants A, B, C (GHz): 2.46678, 1.47996, 1.18597
Dipole moment mu (Debye): 3.9249
Isotropic polarizability alpha (Bohr^3): 76.35
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0375
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 1077.8418
Zero-point vibrational energy (Hartree): 0.125235
Internal energy at 0 K (Hartree): -400.757004
Internal energy at 298.15 K (Hartree): -400.749038
Enthalpy at 298.15 K (Hartree): -400.748094
Free energy at 298.15 K (Hartree): -400.789653
Heat capacity at 298.15 K (cal/mol K): 30.446
Atomization energy at 0 K (kcal/mol): -1681.252860741
Atomization energy at 298.15 K (kcal/mol): -1690.475360514
Atomization enthalpy at 298.15 K (kcal/mol): -1699.365280517
Atomization free energy at 298.15 K (kcal/mol): -1572.233839644