Molecule SMILES: C#CC1C2C3CC2N13
Rotational constants A, B, C (GHz): 6.6865, 1.55186, 1.48815
Dipole moment mu (Debye): 1.815
Isotropic polarizability alpha (Bohr^3): 72.01
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 857.4276
Zero-point vibrational energy (Hartree): 0.118829
Internal energy at 0 K (Hartree): -325.38619
Internal energy at 298.15 K (Hartree): -325.379844
Enthalpy at 298.15 K (Hartree): -325.3789
Free energy at 298.15 K (Hartree): -325.416464
Heat capacity at 298.15 K (cal/mol K): 25.248
Atomization energy at 0 K (kcal/mol): -1489.087642126
Atomization energy at 298.15 K (kcal/mol): -1498.4381537351
Atomization enthalpy at 298.15 K (kcal/mol): -1506.735705242
Atomization free energy at 298.15 K (kcal/mol): -1387.9614292311