Molecule SMILES: CC1=CC(=O)NC1CO
Rotational constants A, B, C (GHz): 2.06156, 1.47502, 0.91137
Dipole moment mu (Debye): 5.315
Isotropic polarizability alpha (Bohr^3): 75.78
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): -0.0211
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 1262.9621
Zero-point vibrational energy (Hartree): 0.14737
Internal energy at 0 K (Hartree): -439.135772
Internal energy at 298.15 K (Hartree): -439.126594
Enthalpy at 298.15 K (Hartree): -439.12565
Free energy at 298.15 K (Hartree): -439.169891
Heat capacity at 298.15 K (cal/mol K): 33.445
Atomization energy at 0 K (kcal/mol): -1781.914716976
Atomization energy at 298.15 K (kcal/mol): -1792.1531538201
Atomization enthalpy at 298.15 K (kcal/mol): -1802.2290658331
Atomization free energy at 298.15 K (kcal/mol): -1660.1911486651