Molecule SMILES: O=CNCC#CC1CN1
Rotational constants A, B, C (GHz): 4.7858, 0.55438, 0.54135
Dipole moment mu (Debye): 3.2687
Isotropic polarizability alpha (Bohr^3): 81.7
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2551
Electronic spatial extent r2 (Bohr^2): 2016.4799
Zero-point vibrational energy (Hartree): 0.135813
Internal energy at 0 K (Hartree): -417.969781
Internal energy at 298.15 K (Hartree): -417.960212
Enthalpy at 298.15 K (Hartree): -417.959268
Free energy at 298.15 K (Hartree): -418.007338
Heat capacity at 298.15 K (cal/mol K): 32.503
Atomization energy at 0 K (kcal/mol): -1665.8255519761
Atomization energy at 298.15 K (kcal/mol): -1674.9300800571
Atomization enthalpy at 298.15 K (kcal/mol): -1684.412996065
Atomization free energy at 298.15 K (kcal/mol): -1552.8927572461