Molecule SMILES: NC1COCC=C1C#N
Rotational constants A, B, C (GHz): 2.76831, 1.37685, 0.96746
Dipole moment mu (Debye): 2.9042
Isotropic polarizability alpha (Bohr^3): 77.18
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): -0.0469
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 1175.3398
Zero-point vibrational energy (Hartree): 0.13793
Internal energy at 0 K (Hartree): -418.020055
Internal energy at 298.15 K (Hartree): -418.011804
Enthalpy at 298.15 K (Hartree): -418.010859
Free energy at 298.15 K (Hartree): -418.052947
Heat capacity at 298.15 K (cal/mol K): 30.96
Atomization energy at 0 K (kcal/mol): -1697.3729394421
Atomization energy at 298.15 K (kcal/mol): -1707.304524385
Atomization enthalpy at 298.15 K (kcal/mol): -1716.786812884
Atomization free energy at 298.15 K (kcal/mol): -1581.512815227