Molecule SMILES: CC1=C(C)C(=O)OC1=N
Rotational constants A, B, C (GHz): 2.34836, 1.71545, 1.0035
Dipole moment mu (Debye): 3.0068
Isotropic polarizability alpha (Bohr^3): 76.69
HOMO energy (Hartree): -0.275
LUMO energy (Hartree): -0.0778
HOMO-LUMO gap (Hartree): 0.1972
Electronic spatial extent r2 (Bohr^2): 1137.6201
Zero-point vibrational energy (Hartree): 0.123417
Internal energy at 0 K (Hartree): -437.967279
Internal energy at 298.15 K (Hartree): -437.958465
Enthalpy at 298.15 K (Hartree): -437.957521
Free energy at 298.15 K (Hartree): -438.001257
Heat capacity at 298.15 K (cal/mol K): 31.279
Atomization energy at 0 K (kcal/mol): -1676.5264629531
Atomization energy at 298.15 K (kcal/mol): -1685.2162075851
Atomization enthalpy at 298.15 K (kcal/mol): -1694.106127588
Atomization free energy at 298.15 K (kcal/mol): -1568.0853776451