Molecule SMILES: c1c2n(c(=O)[nH]1)CCO2
Rotational constants A, B, C (GHz): 3.30201, 1.66024, 1.12475
Dipole moment mu (Debye): 2.9785
Isotropic polarizability alpha (Bohr^3): 67.05
HOMO energy (Hartree): -0.1817
LUMO energy (Hartree): 0.0646
HOMO-LUMO gap (Hartree): 0.2463
Electronic spatial extent r2 (Bohr^2): 1006.0052
Zero-point vibrational energy (Hartree): 0.115409
Internal energy at 0 K (Hartree): -453.991706
Internal energy at 298.15 K (Hartree): -453.984329
Enthalpy at 298.15 K (Hartree): -453.983385
Free energy at 298.15 K (Hartree): -454.023801
Heat capacity at 298.15 K (cal/mol K): 27.31
Atomization energy at 0 K (kcal/mol): -1543.2504539521
Atomization energy at 298.15 K (kcal/mol): -1551.952748764
Atomization enthalpy at 298.15 K (kcal/mol): -1560.249672762
Atomization free energy at 298.15 K (kcal/mol): -1440.005143164