Molecule SMILES: c1ccn(c1)C(=O)CO
Rotational constants A, B, C (GHz): 4.48732, 1.04959, 0.85518
Dipole moment mu (Debye): 3.6909
Isotropic polarizability alpha (Bohr^3): 73.76
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.1934
Electronic spatial extent r2 (Bohr^2): 1282.1973
Zero-point vibrational energy (Hartree): 0.12463
Internal energy at 0 K (Hartree): -437.931059
Internal energy at 298.15 K (Hartree): -437.922792
Enthalpy at 298.15 K (Hartree): -437.921847
Free energy at 298.15 K (Hartree): -437.964403
Heat capacity at 298.15 K (cal/mol K): 30.2
Atomization energy at 0 K (kcal/mol): -1653.798086973
Atomization energy at 298.15 K (kcal/mol): -1662.8310790281
Atomization enthalpy at 298.15 K (kcal/mol): -1671.720371522
Atomization free energy at 298.15 K (kcal/mol): -1544.959160959