Molecule SMILES: CC#CC1NC1(C)C
Rotational constants A, B, C (GHz): 4.72178, 1.0044, 0.9372
Dipole moment mu (Debye): 1.3718
Isotropic polarizability alpha (Bohr^3): 82.72
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0461
HOMO-LUMO gap (Hartree): 0.2743
Electronic spatial extent r2 (Bohr^2): 1333.5213
Zero-point vibrational energy (Hartree): 0.163079
Internal energy at 0 K (Hartree): -327.889086
Internal energy at 298.15 K (Hartree): -327.879386
Enthalpy at 298.15 K (Hartree): -327.878442
Free energy at 298.15 K (Hartree): -327.924449
Heat capacity at 298.15 K (cal/mol K): 34.292
Atomization energy at 0 K (kcal/mol): -1803.9741683621
Atomization energy at 298.15 K (kcal/mol): -1814.7742257611
Atomization enthalpy at 298.15 K (kcal/mol): -1825.443761288
Atomization free energy at 298.15 K (kcal/mol): -1679.299425224