Molecule SMILES: C#CCc1cc[nH]c1N
Rotational constants A, B, C (GHz): 3.18374, 1.24309, 0.95878
Dipole moment mu (Debye): 1.319
Isotropic polarizability alpha (Bohr^3): 80.54
HOMO energy (Hartree): -0.187
LUMO energy (Hartree): 0.0492
HOMO-LUMO gap (Hartree): 0.2363
Electronic spatial extent r2 (Bohr^2): 1208.3757
Zero-point vibrational energy (Hartree): 0.136412
Internal energy at 0 K (Hartree): -380.868416
Internal energy at 298.15 K (Hartree): -380.859541
Enthalpy at 298.15 K (Hartree): -380.858597
Free energy at 298.15 K (Hartree): -380.90214
Heat capacity at 298.15 K (cal/mol K): 33.459
Atomization energy at 0 K (kcal/mol): -1738.8939549541
Atomization energy at 298.15 K (kcal/mol): -1748.43460179
Atomization enthalpy at 298.15 K (kcal/mol): -1757.917517798
Atomization free energy at 298.15 K (kcal/mol): -1623.811941899