Molecule SMILES: C#CC12CN1CC1NC21
Rotational constants A, B, C (GHz): 3.26762, 1.44971, 1.2686
Dipole moment mu (Debye): 2.3692
Isotropic polarizability alpha (Bohr^3): 78.75
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0342
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1029.1092
Zero-point vibrational energy (Hartree): 0.136924
Internal energy at 0 K (Hartree): -380.782513
Internal energy at 298.15 K (Hartree): -380.775166
Enthalpy at 298.15 K (Hartree): -380.774221
Free energy at 298.15 K (Hartree): -380.813987
Heat capacity at 298.15 K (cal/mol K): 29.879
Atomization energy at 0 K (kcal/mol): -1684.989049327
Atomization energy at 298.15 K (kcal/mol): -1695.4885299151
Atomization enthalpy at 298.15 K (kcal/mol): -1704.970818414
Atomization free energy at 298.15 K (kcal/mol): -1568.495141022