Molecule SMILES: CC#CC1NC1C1CN1
Rotational constants A, B, C (GHz): 2.74704, 1.04847, 0.83655
Dipole moment mu (Debye): 2.2734
Isotropic polarizability alpha (Bohr^3): 85.3
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0379
HOMO-LUMO gap (Hartree): 0.2649
Electronic spatial extent r2 (Bohr^2): 1430.3547
Zero-point vibrational energy (Hartree): 0.159179
Internal energy at 0 K (Hartree): -381.989372
Internal energy at 298.15 K (Hartree): -381.979875
Enthalpy at 298.15 K (Hartree): -381.978931
Free energy at 298.15 K (Hartree): -382.025399
Heat capacity at 298.15 K (cal/mol K): 33.647
Atomization energy at 0 K (kcal/mol): -1814.452313644
Atomization energy at 298.15 K (kcal/mol): -1825.3797553701
Atomization enthalpy at 298.15 K (kcal/mol): -1836.048663388
Atomization free energy at 298.15 K (kcal/mol): -1687.444492044