Molecule SMILES: CC(O)C1(CO1)C(N)=O
Rotational constants A, B, C (GHz): 2.36932, 1.45639, 1.11383
Dipole moment mu (Debye): 3.0036
Isotropic polarizability alpha (Bohr^3): 67.61
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 1133.604
Zero-point vibrational energy (Hartree): 0.145787
Internal energy at 0 K (Hartree): -476.23798
Internal energy at 298.15 K (Hartree): -476.228421
Enthalpy at 298.15 K (Hartree): -476.227476
Free energy at 298.15 K (Hartree): -476.272231
Heat capacity at 298.15 K (cal/mol K): 35.571
Atomization energy at 0 K (kcal/mol): -1709.3753040851
Atomization energy at 298.15 K (kcal/mol): -1719.374032491
Atomization enthalpy at 298.15 K (kcal/mol): -1729.449316995
Atomization free energy at 298.15 K (kcal/mol): -1587.47854329