Molecule SMILES: c1cnn(c1)C(=O)CO
Rotational constants A, B, C (GHz): 4.48888, 1.08786, 0.88041
Dipole moment mu (Debye): 2.5834
Isotropic polarizability alpha (Bohr^3): 70.01
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): -0.0442
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1237.5918
Zero-point vibrational energy (Hartree): 0.113132
Internal energy at 0 K (Hartree): -453.97768
Internal energy at 298.15 K (Hartree): -453.969587
Enthalpy at 298.15 K (Hartree): -453.968643
Free energy at 298.15 K (Hartree): -454.010955
Heat capacity at 298.15 K (cal/mol K): 28.88
Atomization energy at 0 K (kcal/mol): -1534.4490127181
Atomization energy at 298.15 K (kcal/mol): -1542.702011086
Atomization enthalpy at 298.15 K (kcal/mol): -1550.998935084
Atomization free energy at 298.15 K (kcal/mol): -1431.94416255