Molecule SMILES: Cc1cnnn1CC#C
Rotational constants A, B, C (GHz): 2.99722, 1.3095, 1.03078
Dipole moment mu (Debye): 4.7115
Isotropic polarizability alpha (Bohr^3): 76.13
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.0006
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 1152.7522
Zero-point vibrational energy (Hartree): 0.123867
Internal energy at 0 K (Hartree): -396.895697
Internal energy at 298.15 K (Hartree): -396.887126
Enthalpy at 298.15 K (Hartree): -396.886181
Free energy at 298.15 K (Hartree): -396.929506
Heat capacity at 298.15 K (cal/mol K): 30.811
Atomization energy at 0 K (kcal/mol): -1607.408856639
Atomization energy at 298.15 K (kcal/mol): -1616.251085958
Atomization enthalpy at 298.15 K (kcal/mol): -1625.140378452
Atomization free energy at 298.15 K (kcal/mol): -1498.7575558161