Molecule SMILES: CC(C)(C#N)C(O)C=O
Rotational constants A, B, C (GHz): 2.66279, 1.1946, 1.03224
Dipole moment mu (Debye): 4.4051
Isotropic polarizability alpha (Bohr^3): 72.67
HOMO energy (Hartree): -0.2916
LUMO energy (Hartree): -0.0608
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 1205.6832
Zero-point vibrational energy (Hartree): 0.144254
Internal energy at 0 K (Hartree): -439.108518
Internal energy at 298.15 K (Hartree): -439.098508
Enthalpy at 298.15 K (Hartree): -439.097564
Free energy at 298.15 K (Hartree): -439.143276
Heat capacity at 298.15 K (cal/mol K): 36.103
Atomization energy at 0 K (kcal/mol): -1764.81258669
Atomization energy at 298.15 K (kcal/mol): -1774.528936046
Atomization enthalpy at 298.15 K (kcal/mol): -1784.604848059
Atomization free energy at 298.15 K (kcal/mol): -1643.4899966301