Molecule SMILES: O=C1NC=CC1C#C
Rotational constants A, B, C (GHz): 3.37366, 2.01104, 1.36789
Dipole moment mu (Debye): 3.447
Isotropic polarizability alpha (Bohr^3): 65.15
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 856.7659
Zero-point vibrational energy (Hartree): 0.09524
Internal energy at 0 K (Hartree): -361.46543
Internal energy at 298.15 K (Hartree): -361.458289
Enthalpy at 298.15 K (Hartree): -361.457345
Free energy at 298.15 K (Hartree): -361.496941
Heat capacity at 298.15 K (cal/mol K): 26.627
Atomization energy at 0 K (kcal/mol): -1402.478222437
Atomization energy at 298.15 K (kcal/mol): -1409.552131394
Atomization enthalpy at 298.15 K (kcal/mol): -1416.663690891
Atomization free energy at 298.15 K (kcal/mol): -1315.243176275