Molecule SMILES: O=C1C2NC3C2C13C#C
Rotational constants A, B, C (GHz): 2.93914, 1.66168, 1.22189
Dipole moment mu (Debye): 4.2467
Isotropic polarizability alpha (Bohr^3): 74.02
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): -0.0059
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 981.6913
Zero-point vibrational energy (Hartree): 0.100295
Internal energy at 0 K (Hartree): -399.451915
Internal energy at 298.15 K (Hartree): -399.444732
Enthalpy at 298.15 K (Hartree): -399.443788
Free energy at 298.15 K (Hartree): -399.483462
Heat capacity at 298.15 K (cal/mol K): 28.12
Atomization energy at 0 K (kcal/mol): -1490.149387354
Atomization energy at 298.15 K (kcal/mol): -1498.086121186
Atomization enthalpy at 298.15 K (kcal/mol): -1505.790049179
Atomization free energy at 298.15 K (kcal/mol): -1393.809813111