Molecule SMILES: O=C1C2CN2C1C#C
Rotational constants A, B, C (GHz): 3.24384, 2.07827, 1.47506
Dipole moment mu (Debye): 2.0688
Isotropic polarizability alpha (Bohr^3): 65.25
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 826.7906
Zero-point vibrational energy (Hartree): 0.094352
Internal energy at 0 K (Hartree): -361.390749
Internal energy at 298.15 K (Hartree): -361.383874
Enthalpy at 298.15 K (Hartree): -361.382929
Free energy at 298.15 K (Hartree): -361.421833
Heat capacity at 298.15 K (cal/mol K): 25.801
Atomization energy at 0 K (kcal/mol): -1355.6152228081
Atomization energy at 298.15 K (kcal/mol): -1362.856049159
Atomization enthalpy at 298.15 K (kcal/mol): -1369.966981147
Atomization free energy at 298.15 K (kcal/mol): -1268.1122303031