Molecule SMILES: C#CC12NC1CN1CC21
Rotational constants A, B, C (GHz): 3.39653, 1.42422, 1.24296
Dipole moment mu (Debye): 1.8619
Isotropic polarizability alpha (Bohr^3): 78.97
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 1036.7908
Zero-point vibrational energy (Hartree): 0.137193
Internal energy at 0 K (Hartree): -380.783988
Internal energy at 298.15 K (Hartree): -380.776669
Enthalpy at 298.15 K (Hartree): -380.775725
Free energy at 298.15 K (Hartree): -380.815436
Heat capacity at 298.15 K (cal/mol K): 29.727
Atomization energy at 0 K (kcal/mol): -1685.9146251021
Atomization energy at 298.15 K (kcal/mol): -1696.4316759421
Atomization enthalpy at 298.15 K (kcal/mol): -1705.91459195
Atomization free energy at 298.15 K (kcal/mol): -1569.404401563