Molecule SMILES: CC(CO)C1CN1C=O
Rotational constants A, B, C (GHz): 2.18862, 1.2409, 0.90782
Dipole moment mu (Debye): 4.1722
Isotropic polarizability alpha (Bohr^3): 77.02
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2518
Electronic spatial extent r2 (Bohr^2): 1333.0071
Zero-point vibrational energy (Hartree): 0.169184
Internal energy at 0 K (Hartree): -440.274242
Internal energy at 298.15 K (Hartree): -440.264284
Enthalpy at 298.15 K (Hartree): -440.26334
Free energy at 298.15 K (Hartree): -440.309531
Heat capacity at 298.15 K (cal/mol K): 35.697
Atomization energy at 0 K (kcal/mol): -1868.4632682921
Atomization energy at 298.15 K (kcal/mol): -1879.989353604
Atomization enthalpy at 298.15 K (kcal/mol): -1891.251257627
Atomization free energy at 298.15 K (kcal/mol): -1734.102923739