Molecule SMILES: C#Cc1ccoc1N
Rotational constants A, B, C (GHz): 3.77157, 1.90088, 1.26563
Dipole moment mu (Debye): 1.5496
Isotropic polarizability alpha (Bohr^3): 70.03
HOMO energy (Hartree): -0.1882
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2044
Electronic spatial extent r2 (Bohr^2): 889.4459
Zero-point vibrational energy (Hartree): 0.09554
Internal energy at 0 K (Hartree): -361.461077
Internal energy at 298.15 K (Hartree): -361.453828
Enthalpy at 298.15 K (Hartree): -361.452884
Free energy at 298.15 K (Hartree): -361.492236
Heat capacity at 298.15 K (cal/mol K): 27.604
Atomization energy at 0 K (kcal/mol): -1399.74667576
Atomization energy at 298.15 K (kcal/mol): -1406.752813745
Atomization enthalpy at 298.15 K (kcal/mol): -1413.864373242
Atomization free energy at 298.15 K (kcal/mol): -1312.29074643