Molecule SMILES: C#CCC12CC3C1N3C2
Rotational constants A, B, C (GHz): 4.1929, 1.13977, 1.11578
Dipole moment mu (Debye): 1.5652
Isotropic polarizability alpha (Bohr^3): 79.83
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0452
HOMO-LUMO gap (Hartree): 0.2815
Electronic spatial extent r2 (Bohr^2): 1140.7525
Zero-point vibrational energy (Hartree): 0.147564
Internal energy at 0 K (Hartree): -364.708523
Internal energy at 298.15 K (Hartree): -364.700777
Enthalpy at 298.15 K (Hartree): -364.699833
Free energy at 298.15 K (Hartree): -364.740998
Heat capacity at 298.15 K (cal/mol K): 30.569
Atomization energy at 0 K (kcal/mol): -1787.1638297611
Atomization energy at 298.15 K (kcal/mol): -1798.3021145111
Atomization enthalpy at 298.15 K (kcal/mol): -1808.378026524
Atomization free energy at 298.15 K (kcal/mol): -1664.9206839981