Molecule SMILES: CC(=O)Oc1ccn[nH]1
Rotational constants A, B, C (GHz): 5.0639, 1.05781, 0.87979
Dipole moment mu (Debye): 3.6702
Isotropic polarizability alpha (Bohr^3): 69.77
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): -0.0211
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1257.4272
Zero-point vibrational energy (Hartree): 0.113148
Internal energy at 0 K (Hartree): -453.997263
Internal energy at 298.15 K (Hartree): -453.989161
Enthalpy at 298.15 K (Hartree): -453.988217
Free energy at 298.15 K (Hartree): -454.031012
Heat capacity at 298.15 K (cal/mol K): 28.826
Atomization energy at 0 K (kcal/mol): -1546.7375214651
Atomization energy at 298.15 K (kcal/mol): -1554.9848722521
Atomization enthalpy at 298.15 K (kcal/mol): -1563.28179625
Atomization free energy at 298.15 K (kcal/mol): -1444.530110563