Molecule SMILES: CCC#CC1NC1C
Rotational constants A, B, C (GHz): 5.21346, 0.84288, 0.76852
Dipole moment mu (Debye): 1.2815
Isotropic polarizability alpha (Bohr^3): 82.93
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0458
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 1541.0924
Zero-point vibrational energy (Hartree): 0.164387
Internal energy at 0 K (Hartree): -327.882316
Internal energy at 298.15 K (Hartree): -327.872924
Enthalpy at 298.15 K (Hartree): -327.87198
Free energy at 298.15 K (Hartree): -327.917683
Heat capacity at 298.15 K (cal/mol K): 33.062
Atomization energy at 0 K (kcal/mol): -1799.7259324321
Atomization energy at 298.15 K (kcal/mol): -1810.7192626031
Atomization enthalpy at 298.15 K (kcal/mol): -1821.38879813
Atomization free energy at 298.15 K (kcal/mol): -1675.0536993301