Molecule SMILES: CC#CC1NC1(C)C#C
Rotational constants A, B, C (GHz): 4.12975, 0.77242, 0.74633
Dipole moment mu (Debye): 1.0796
Isotropic polarizability alpha (Bohr^3): 91.55
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2519
Electronic spatial extent r2 (Bohr^2): 1598.5598
Zero-point vibrational energy (Hartree): 0.144153
Internal energy at 0 K (Hartree): -364.733427
Internal energy at 298.15 K (Hartree): -364.723043
Enthalpy at 298.15 K (Hartree): -364.722099
Free energy at 298.15 K (Hartree): -364.770208
Heat capacity at 298.15 K (cal/mol K): 36.662
Atomization energy at 0 K (kcal/mol): -1802.791313897
Atomization energy at 298.15 K (kcal/mol): -1812.2742299051
Atomization enthalpy at 298.15 K (kcal/mol): -1822.350141918
Atomization free energy at 298.15 K (kcal/mol): -1683.2502218881