Molecule SMILES: c1c(n(cn1)CC=O)O
Rotational constants A, B, C (GHz): 3.44598, 1.15211, 0.92436
Dipole moment mu (Debye): 1.396
Isotropic polarizability alpha (Bohr^3): 67.46
HOMO energy (Hartree): -0.2117
LUMO energy (Hartree): -0.0418
HOMO-LUMO gap (Hartree): 0.17
Electronic spatial extent r2 (Bohr^2): 1200.0686
Zero-point vibrational energy (Hartree): 0.111986
Internal energy at 0 K (Hartree): -453.974889
Internal energy at 298.15 K (Hartree): -453.966366
Enthalpy at 298.15 K (Hartree): -453.965421
Free energy at 298.15 K (Hartree): -454.009571
Heat capacity at 298.15 K (cal/mol K): 29.809
Atomization energy at 0 K (kcal/mol): -1532.697635099
Atomization energy at 298.15 K (kcal/mol): -1540.680804597
Atomization enthalpy at 298.15 K (kcal/mol): -1548.977101086
Atomization free energy at 298.15 K (kcal/mol): -1431.075690094