Molecule SMILES: O=C1C=CC2(CN12)C#C
Rotational constants A, B, C (GHz): 4.01827, 1.26987, 1.13162
Dipole moment mu (Debye): 4.0794
Isotropic polarizability alpha (Bohr^3): 75.05
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): -0.0627
HOMO-LUMO gap (Hartree): 0.1957
Electronic spatial extent r2 (Bohr^2): 1054.6958
Zero-point vibrational energy (Hartree): 0.100394
Internal energy at 0 K (Hartree): -399.517063
Internal energy at 298.15 K (Hartree): -399.509714
Enthalpy at 298.15 K (Hartree): -399.50877
Free energy at 298.15 K (Hartree): -399.548805
Heat capacity at 298.15 K (cal/mol K): 28.407
Atomization energy at 0 K (kcal/mol): -1531.0303436861
Atomization energy at 298.15 K (kcal/mol): -1538.8629110241
Atomization enthalpy at 298.15 K (kcal/mol): -1546.566839017
Atomization free energy at 298.15 K (kcal/mol): -1434.8131336981