Molecule SMILES: N#CCC1=CCC2NC12
Rotational constants A, B, C (GHz): 3.60817, 1.07478, 0.95491
Dipole moment mu (Debye): 3.1105
Isotropic polarizability alpha (Bohr^3): 78.17
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0041
HOMO-LUMO gap (Hartree): 0.2413
Electronic spatial extent r2 (Bohr^2): 1243.3441
Zero-point vibrational energy (Hartree): 0.13773
Internal energy at 0 K (Hartree): -380.868639
Internal energy at 298.15 K (Hartree): -380.860861
Enthalpy at 298.15 K (Hartree): -380.859917
Free energy at 298.15 K (Hartree): -380.901603
Heat capacity at 298.15 K (cal/mol K): 29.41
Atomization energy at 0 K (kcal/mol): -1739.033889461
Atomization energy at 298.15 K (kcal/mol): -1749.2629136701
Atomization enthalpy at 298.15 K (kcal/mol): -1758.745829678
Atomization free energy at 298.15 K (kcal/mol): -1623.4749695661