Molecule SMILES: CC#CCC12CN(C1)C2
Rotational constants A, B, C (GHz): 4.13793, 0.82704, 0.77683
Dipole moment mu (Debye): 1.8976
Isotropic polarizability alpha (Bohr^3): 87.74
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0549
HOMO-LUMO gap (Hartree): 0.2775
Electronic spatial extent r2 (Bohr^2): 1552.3542
Zero-point vibrational energy (Hartree): 0.170728
Internal energy at 0 K (Hartree): -365.910883
Internal energy at 298.15 K (Hartree): -365.901719
Enthalpy at 298.15 K (Hartree): -365.900775
Free energy at 298.15 K (Hartree): -365.94745
Heat capacity at 298.15 K (cal/mol K): 33.153
Atomization energy at 0 K (kcal/mol): -1913.8039310871
Atomization energy at 298.15 K (kcal/mol): -1925.8295135631
Atomization enthalpy at 298.15 K (kcal/mol): -1937.091417586
Atomization free energy at 298.15 K (kcal/mol): -1780.7575903801