Molecule SMILES: O=C1CC(N=CN1)C#C
Rotational constants A, B, C (GHz): 3.49394, 1.19814, 0.9167
Dipole moment mu (Debye): 1.3414
Isotropic polarizability alpha (Bohr^3): 73.63
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 1194.3348
Zero-point vibrational energy (Hartree): 0.113317
Internal energy at 0 K (Hartree): -416.818842
Internal energy at 298.15 K (Hartree): -416.810982
Enthalpy at 298.15 K (Hartree): -416.810038
Free energy at 298.15 K (Hartree): -416.8515
Heat capacity at 298.15 K (cal/mol K): 29.605
Atomization energy at 0 K (kcal/mol): -1571.4525909391
Atomization energy at 298.15 K (kcal/mol): -1579.8524264131
Atomization enthalpy at 298.15 K (kcal/mol): -1588.1493504111
Atomization free energy at 298.15 K (kcal/mol): -1468.81659139