Molecule SMILES: O=C1C2C3C2N1C3C#C
Rotational constants A, B, C (GHz): 4.29143, 1.30352, 1.13469
Dipole moment mu (Debye): 4.1192
Isotropic polarizability alpha (Bohr^3): 72.22
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): -0.0144
HOMO-LUMO gap (Hartree): 0.2397
Electronic spatial extent r2 (Bohr^2): 1032.8194
Zero-point vibrational energy (Hartree): 0.100104
Internal energy at 0 K (Hartree): -399.454296
Internal energy at 298.15 K (Hartree): -399.447215
Enthalpy at 298.15 K (Hartree): -399.446271
Free energy at 298.15 K (Hartree): -399.485897
Heat capacity at 298.15 K (cal/mol K): 27.429
Atomization energy at 0 K (kcal/mol): -1491.6434862831
Atomization energy at 298.15 K (kcal/mol): -1499.644226033
Atomization enthalpy at 298.15 K (kcal/mol): -1507.348154026
Atomization free energy at 298.15 K (kcal/mol): -1395.3377975261