Molecule SMILES: CN1C=CC(C)(O)C1=O
Rotational constants A, B, C (GHz): 2.6688, 1.49774, 1.19248
Dipole moment mu (Debye): 4.0396
Isotropic polarizability alpha (Bohr^3): 74.97
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.1986
Electronic spatial extent r2 (Bohr^2): 1098.7731
Zero-point vibrational energy (Hartree): 0.14603
Internal energy at 0 K (Hartree): -439.126061
Internal energy at 298.15 K (Hartree): -439.116663
Enthalpy at 298.15 K (Hartree): -439.115719
Free energy at 298.15 K (Hartree): -439.159968
Heat capacity at 298.15 K (cal/mol K): 34.422
Atomization energy at 0 K (kcal/mol): -1775.820977077
Atomization energy at 298.15 K (kcal/mol): -1785.9213619411
Atomization enthalpy at 298.15 K (kcal/mol): -1795.997273954
Atomization free energy at 298.15 K (kcal/mol): -1653.964376858