Molecule SMILES: c1cc2n(c1)CCCO2
Rotational constants A, B, C (GHz): 3.49871, 1.61089, 1.14542
Dipole moment mu (Debye): 3.2849
Isotropic polarizability alpha (Bohr^3): 78.7
HOMO energy (Hartree): -0.1771
LUMO energy (Hartree): 0.0514
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1049.3591
Zero-point vibrational energy (Hartree): 0.151441
Internal energy at 0 K (Hartree): -401.987976
Internal energy at 298.15 K (Hartree): -401.980886
Enthalpy at 298.15 K (Hartree): -401.979942
Free energy at 298.15 K (Hartree): -402.01946
Heat capacity at 298.15 K (cal/mol K): 28.38
Atomization energy at 0 K (kcal/mol): -1825.8472495751
Atomization energy at 298.15 K (kcal/mol): -1837.39655272
Atomization enthalpy at 298.15 K (kcal/mol): -1847.472464733
Atomization free energy at 298.15 K (kcal/mol): -1702.726218721