Molecule SMILES: CN1C2C3CC3(C#C)C12
Rotational constants A, B, C (GHz): 2.552, 1.71704, 1.22789
Dipole moment mu (Debye): 1.0767
Isotropic polarizability alpha (Bohr^3): 83.02
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.2722
Electronic spatial extent r2 (Bohr^2): 1046.9148
Zero-point vibrational energy (Hartree): 0.146805
Internal energy at 0 K (Hartree): -364.711839
Internal energy at 298.15 K (Hartree): -364.703744
Enthalpy at 298.15 K (Hartree): -364.7028
Free energy at 298.15 K (Hartree): -364.744073
Heat capacity at 298.15 K (cal/mol K): 32.017
Atomization energy at 0 K (kcal/mol): -1789.244649605
Atomization energy at 298.15 K (kcal/mol): -1800.163933714
Atomization enthalpy at 298.15 K (kcal/mol): -1810.239845727
Atomization free energy at 298.15 K (kcal/mol): -1666.850274173