Molecule SMILES: N#CC1C2C3N2CC=C13
Rotational constants A, B, C (GHz): 3.5248, 1.55388, 1.36776
Dipole moment mu (Debye): 3.0183
Isotropic polarizability alpha (Bohr^3): 75.05
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): -0.0717
HOMO-LUMO gap (Hartree): 0.1631
Electronic spatial extent r2 (Bohr^2): 935.224
Zero-point vibrational energy (Hartree): 0.113444
Internal energy at 0 K (Hartree): -379.551852
Internal energy at 298.15 K (Hartree): -379.545154
Enthalpy at 298.15 K (Hartree): -379.54421
Free energy at 298.15 K (Hartree): -379.582917
Heat capacity at 298.15 K (cal/mol K): 26.548
Atomization energy at 0 K (kcal/mol): -1540.589815792
Atomization energy at 298.15 K (kcal/mol): -1549.7194442331
Atomization enthalpy at 298.15 K (kcal/mol): -1558.016368231
Atomization free energy at 298.15 K (kcal/mol): -1437.210218078