Molecule SMILES: CC(=O)CC1=NCCO1
Rotational constants A, B, C (GHz): 3.82452, 0.95444, 0.8586
Dipole moment mu (Debye): 3.6218
Isotropic polarizability alpha (Bohr^3): 73.78
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0108
HOMO-LUMO gap (Hartree): 0.2337
Electronic spatial extent r2 (Bohr^2): 1378.3822
Zero-point vibrational energy (Hartree): 0.146742
Internal energy at 0 K (Hartree): -439.126372
Internal energy at 298.15 K (Hartree): -439.117143
Enthalpy at 298.15 K (Hartree): -439.116199
Free energy at 298.15 K (Hartree): -439.162362
Heat capacity at 298.15 K (cal/mol K): 31.801
Atomization energy at 0 K (kcal/mol): -1776.016132376
Atomization energy at 298.15 K (kcal/mol): -1786.2225662611
Atomization enthalpy at 298.15 K (kcal/mol): -1796.298478274
Atomization free energy at 298.15 K (kcal/mol): -1655.466633404