Molecule SMILES: N#CC1C2C=CCCN12
Rotational constants A, B, C (GHz): 2.67333, 1.45296, 1.4416
Dipole moment mu (Debye): 3.1801
Isotropic polarizability alpha (Bohr^3): 77.92
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0076
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 1008.7904
Zero-point vibrational energy (Hartree): 0.138217
Internal energy at 0 K (Hartree): -380.863237
Internal energy at 298.15 K (Hartree): -380.855742
Enthalpy at 298.15 K (Hartree): -380.854798
Free energy at 298.15 K (Hartree): -380.895343
Heat capacity at 298.15 K (cal/mol K): 28.875
Atomization energy at 0 K (kcal/mol): -1735.6440858431
Atomization energy at 298.15 K (kcal/mol): -1746.0506950991
Atomization enthalpy at 298.15 K (kcal/mol): -1755.533611107
Atomization free energy at 298.15 K (kcal/mol): -1619.5467632261