Molecule SMILES: CC(C)(CNC=O)C=O
Rotational constants A, B, C (GHz): 2.60197, 1.00203, 0.95303
Dipole moment mu (Debye): 4.2656
Isotropic polarizability alpha (Bohr^3): 76.52
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1349.0324
Zero-point vibrational energy (Hartree): 0.167851
Internal energy at 0 K (Hartree): -440.326841
Internal energy at 298.15 K (Hartree): -440.316237
Enthalpy at 298.15 K (Hartree): -440.315293
Free energy at 298.15 K (Hartree): -440.363266
Heat capacity at 298.15 K (cal/mol K): 37.294
Atomization energy at 0 K (kcal/mol): -1901.469614183
Atomization energy at 298.15 K (kcal/mol): -1912.5903286811
Atomization enthalpy at 298.15 K (kcal/mol): -1923.852232704
Atomization free energy at 298.15 K (kcal/mol): -1767.822119854