Molecule SMILES: OC12CC3CN(C13)C2=O
Rotational constants A, B, C (GHz): 2.52795, 2.0789, 1.46345
Dipole moment mu (Debye): 2.9857
Isotropic polarizability alpha (Bohr^3): 68.22
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0161
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 901.2237
Zero-point vibrational energy (Hartree): 0.125397
Internal energy at 0 K (Hartree): -437.8496
Internal energy at 298.15 K (Hartree): -437.842591
Enthalpy at 298.15 K (Hartree): -437.841647
Free energy at 298.15 K (Hartree): -437.880803
Heat capacity at 298.15 K (cal/mol K): 27.824
Atomization energy at 0 K (kcal/mol): -1602.6818313421
Atomization energy at 298.15 K (kcal/mol): -1612.5042297191
Atomization enthalpy at 298.15 K (kcal/mol): -1621.394149722
Atomization free energy at 298.15 K (kcal/mol): -1492.4994085591