Molecule SMILES: CC(C1COC1)C(N)=O
Rotational constants A, B, C (GHz): 2.67216, 1.10189, 0.93054
Dipole moment mu (Debye): 2.8907
Isotropic polarizability alpha (Bohr^3): 74.86
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1320.6443
Zero-point vibrational energy (Hartree): 0.169992
Internal energy at 0 K (Hartree): -440.299397
Internal energy at 298.15 K (Hartree): -440.289295
Enthalpy at 298.15 K (Hartree): -440.288351
Free energy at 298.15 K (Hartree): -440.33621
Heat capacity at 298.15 K (cal/mol K): 35.276
Atomization energy at 0 K (kcal/mol): -1884.2482571871
Atomization energy at 298.15 K (kcal/mol): -1895.683981203
Atomization enthalpy at 298.15 K (kcal/mol): -1906.945885226
Atomization free energy at 298.15 K (kcal/mol): -1750.84423635