Molecule SMILES: O=C1N2CC3C2C13C#C
Rotational constants A, B, C (GHz): 3.04128, 1.65016, 1.23115
Dipole moment mu (Debye): 4.053
Isotropic polarizability alpha (Bohr^3): 73.7
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.237
Electronic spatial extent r2 (Bohr^2): 977.4248
Zero-point vibrational energy (Hartree): 0.100243
Internal energy at 0 K (Hartree): -399.460337
Internal energy at 298.15 K (Hartree): -399.453182
Enthalpy at 298.15 K (Hartree): -399.452238
Free energy at 298.15 K (Hartree): -399.491917
Heat capacity at 298.15 K (cal/mol K): 27.745
Atomization energy at 0 K (kcal/mol): -1495.434268152
Atomization energy at 298.15 K (kcal/mol): -1503.3885722361
Atomization enthalpy at 298.15 K (kcal/mol): -1511.092500229
Atomization free energy at 298.15 K (kcal/mol): -1399.115401706