Molecule SMILES: C#CCN1C2C3NC2C13
Rotational constants A, B, C (GHz): 5.4105, 1.01087, 0.97624
Dipole moment mu (Debye): 1.1078
Isotropic polarizability alpha (Bohr^3): 78.15
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0383
HOMO-LUMO gap (Hartree): 0.2611
Electronic spatial extent r2 (Bohr^2): 1220.648
Zero-point vibrational energy (Hartree): 0.135378
Internal energy at 0 K (Hartree): -380.70044
Internal energy at 298.15 K (Hartree): -380.692915
Enthalpy at 298.15 K (Hartree): -380.691971
Free energy at 298.15 K (Hartree): -380.732802
Heat capacity at 298.15 K (cal/mol K): 29.521
Atomization energy at 0 K (kcal/mol): -1633.48750317
Atomization energy at 298.15 K (kcal/mol): -1643.8752871561
Atomization enthalpy at 298.15 K (kcal/mol): -1653.358203164
Atomization free energy at 298.15 K (kcal/mol): -1517.550822857