Molecule SMILES: CC(C1CC1O)C(N)=O
Rotational constants A, B, C (GHz): 2.70942, 1.04233, 0.94967
Dipole moment mu (Debye): 3.7577
Isotropic polarizability alpha (Bohr^3): 75.61
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.038
HOMO-LUMO gap (Hartree): 0.2748
Electronic spatial extent r2 (Bohr^2): 1333.4775
Zero-point vibrational energy (Hartree): 0.168992
Internal energy at 0 K (Hartree): -440.303434
Internal energy at 298.15 K (Hartree): -440.292941
Enthalpy at 298.15 K (Hartree): -440.291996
Free energy at 298.15 K (Hartree): -440.340221
Heat capacity at 298.15 K (cal/mol K): 37.569
Atomization energy at 0 K (kcal/mol): -1886.7815110201
Atomization energy at 298.15 K (kcal/mol): -1897.971879017
Atomization enthalpy at 298.15 K (kcal/mol): -1909.233155531
Atomization free energy at 298.15 K (kcal/mol): -1753.361174949