Molecule SMILES: CC(=O)C1CN=C(C)O1
Rotational constants A, B, C (GHz): 3.50063, 1.14573, 0.99076
Dipole moment mu (Debye): 2.6867
Isotropic polarizability alpha (Bohr^3): 73.62
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1249.7497
Zero-point vibrational energy (Hartree): 0.145962
Internal energy at 0 K (Hartree): -439.130405
Internal energy at 298.15 K (Hartree): -439.121105
Enthalpy at 298.15 K (Hartree): -439.120161
Free energy at 298.15 K (Hartree): -439.165436
Heat capacity at 298.15 K (cal/mol K): 32.654
Atomization energy at 0 K (kcal/mol): -1778.546876173
Atomization energy at 298.15 K (kcal/mol): -1788.7087569191
Atomization enthalpy at 298.15 K (kcal/mol): -1798.784668932
Atomization free energy at 298.15 K (kcal/mol): -1657.3955960701