Molecule SMILES: C#CC12CCC1N=CN2
Rotational constants A, B, C (GHz): 2.73336, 1.63216, 1.30407
Dipole moment mu (Debye): 2.4763
Isotropic polarizability alpha (Bohr^3): 78.84
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2413
Electronic spatial extent r2 (Bohr^2): 1009.6082
Zero-point vibrational energy (Hartree): 0.136788
Internal energy at 0 K (Hartree): -380.834334
Internal energy at 298.15 K (Hartree): -380.826505
Enthalpy at 298.15 K (Hartree): -380.825561
Free energy at 298.15 K (Hartree): -380.866648
Heat capacity at 298.15 K (cal/mol K): 30.598
Atomization energy at 0 K (kcal/mol): -1717.5071932161
Atomization energy at 298.15 K (kcal/mol): -1727.7042144661
Atomization enthalpy at 298.15 K (kcal/mol): -1737.187130474
Atomization free energy at 298.15 K (kcal/mol): -1601.5403924711