Molecule SMILES: CC#CC1NC1C
Rotational constants A, B, C (GHz): 5.69991, 1.38633, 1.21105
Dipole moment mu (Debye): 1.2623
Isotropic polarizability alpha (Bohr^3): 70.74
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0455
HOMO-LUMO gap (Hartree): 0.2773
Electronic spatial extent r2 (Bohr^2): 1016.8428
Zero-point vibrational energy (Hartree): 0.135527
Internal energy at 0 K (Hartree): -288.594527
Internal energy at 298.15 K (Hartree): -288.586261
Enthalpy at 298.15 K (Hartree): -288.585317
Free energy at 298.15 K (Hartree): -288.628359
Heat capacity at 298.15 K (cal/mol K): 28.373
Atomization energy at 0 K (kcal/mol): -1523.3264156931
Atomization energy at 298.15 K (kcal/mol): -1532.360035257
Atomization enthalpy at 298.15 K (kcal/mol): -1541.251210278
Atomization free energy at 298.15 K (kcal/mol): -1420.189036453