Molecule SMILES: Cc1cc(oc1N)C#C
Rotational constants A, B, C (GHz): 3.66532, 1.11275, 0.85906
Dipole moment mu (Debye): 2.3738
Isotropic polarizability alpha (Bohr^3): 88.47
HOMO energy (Hartree): -0.1805
LUMO energy (Hartree): -0.0028
HOMO-LUMO gap (Hartree): 0.1777
Electronic spatial extent r2 (Bohr^2): 1304.6095
Zero-point vibrational energy (Hartree): 0.122844
Internal energy at 0 K (Hartree): -400.753931
Internal energy at 298.15 K (Hartree): -400.744731
Enthalpy at 298.15 K (Hartree): -400.743787
Free energy at 298.15 K (Hartree): -400.787937
Heat capacity at 298.15 K (cal/mol K): 33.564
Atomization energy at 0 K (kcal/mol): -1679.324525584
Atomization energy at 298.15 K (kcal/mol): -1687.772679251
Atomization enthalpy at 298.15 K (kcal/mol): -1696.662599254
Atomization free energy at 298.15 K (kcal/mol): -1571.1570342