Molecule SMILES: CC1=CC(=O)NCC1O
Rotational constants A, B, C (GHz): 2.47003, 1.45245, 1.05622
Dipole moment mu (Debye): 2.9897
Isotropic polarizability alpha (Bohr^3): 76
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0369
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 1158.8725
Zero-point vibrational energy (Hartree): 0.148801
Internal energy at 0 K (Hartree): -439.136773
Internal energy at 298.15 K (Hartree): -439.128161
Enthalpy at 298.15 K (Hartree): -439.127217
Free energy at 298.15 K (Hartree): -439.169859
Heat capacity at 298.15 K (cal/mol K): 32.553
Atomization energy at 0 K (kcal/mol): -1782.542853485
Atomization energy at 298.15 K (kcal/mol): -1793.136460423
Atomization enthalpy at 298.15 K (kcal/mol): -1803.212372436
Atomization free energy at 298.15 K (kcal/mol): -1660.171068377