Molecule SMILES: CC(=O)Cc1ccn[nH]1
Rotational constants A, B, C (GHz): 4.7108, 0.97629, 0.83047
Dipole moment mu (Debye): 4.72
Isotropic polarizability alpha (Bohr^3): 74.93
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.1996
Electronic spatial extent r2 (Bohr^2): 1356.8094
Zero-point vibrational energy (Hartree): 0.136587
Internal energy at 0 K (Hartree): -418.055054
Internal energy at 298.15 K (Hartree): -418.046578
Enthalpy at 298.15 K (Hartree): -418.045634
Free energy at 298.15 K (Hartree): -418.08924
Heat capacity at 298.15 K (cal/mol K): 30.562
Atomization energy at 0 K (kcal/mol): -1719.3351269331
Atomization energy at 298.15 K (kcal/mol): -1729.1255223511
Atomization enthalpy at 298.15 K (kcal/mol): -1738.608438359
Atomization free energy at 298.15 K (kcal/mol): -1604.2869993641