Molecule SMILES: N#CC12C3C4CN1C2C34
Rotational constants A, B, C (GHz): 3.97923, 1.49251, 1.39306
Dipole moment mu (Debye): 5.2294
Isotropic polarizability alpha (Bohr^3): 72.99
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 930.9241
Zero-point vibrational energy (Hartree): 0.115051
Internal energy at 0 K (Hartree): -379.625329
Internal energy at 298.15 K (Hartree): -379.619094
Enthalpy at 298.15 K (Hartree): -379.61815
Free energy at 298.15 K (Hartree): -379.655896
Heat capacity at 298.15 K (cal/mol K): 25.378
Atomization energy at 0 K (kcal/mol): -1586.6972945851
Atomization energy at 298.15 K (kcal/mol): -1596.1174596931
Atomization enthalpy at 298.15 K (kcal/mol): -1604.414383691
Atomization free energy at 298.15 K (kcal/mol): -1483.005197389