Molecule SMILES: O=CC1NC1C#CC#C
Rotational constants A, B, C (GHz): 3.17731, 0.78467, 0.65726
Dipole moment mu (Debye): 2.8699
Isotropic polarizability alpha (Bohr^3): 87.25
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.042
HOMO-LUMO gap (Hartree): 0.2046
Electronic spatial extent r2 (Bohr^2): 1610.2422
Zero-point vibrational energy (Hartree): 0.098429
Internal energy at 0 K (Hartree): -399.468349
Internal energy at 298.15 K (Hartree): -399.459538
Enthalpy at 298.15 K (Hartree): -399.458594
Free energy at 298.15 K (Hartree): -399.502794
Heat capacity at 298.15 K (cal/mol K): 31.41
Atomization energy at 0 K (kcal/mol): -1500.46187026
Atomization energy at 298.15 K (kcal/mol): -1507.3770194401
Atomization enthalpy at 298.15 K (kcal/mol): -1515.080947433
Atomization free energy at 298.15 K (kcal/mol): -1405.940817099