Molecule SMILES: Cc1c(oc(n1)N)C=O
Rotational constants A, B, C (GHz): 2.35963, 1.49526, 0.92091
Dipole moment mu (Debye): 3.7593
Isotropic polarizability alpha (Bohr^3): 75.54
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): -0.0446
HOMO-LUMO gap (Hartree): 0.1793
Electronic spatial extent r2 (Bohr^2): 1201.3786
Zero-point vibrational energy (Hartree): 0.112483
Internal energy at 0 K (Hartree): -454.007323
Internal energy at 298.15 K (Hartree): -453.998845
Enthalpy at 298.15 K (Hartree): -453.997901
Free energy at 298.15 K (Hartree): -454.040504
Heat capacity at 298.15 K (cal/mol K): 30.679
Atomization energy at 0 K (kcal/mol): -1553.050262005
Atomization energy at 298.15 K (kcal/mol): -1561.061669408
Atomization enthalpy at 298.15 K (kcal/mol): -1569.358593406
Atomization free energy at 298.15 K (kcal/mol): -1450.486425991