Molecule SMILES: COC(C)C(N)=O
Rotational constants A, B, C (GHz): 4.28424, 1.96415, 1.4566
Dipole moment mu (Debye): 3.3432
Isotropic polarizability alpha (Bohr^3): 57.58
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.035
HOMO-LUMO gap (Hartree): 0.2744
Electronic spatial extent r2 (Bohr^2): 845.3709
Zero-point vibrational energy (Hartree): 0.13492
Internal energy at 0 K (Hartree): -362.942862
Internal energy at 298.15 K (Hartree): -362.934257
Enthalpy at 298.15 K (Hartree): -362.933313
Free energy at 298.15 K (Hartree): -362.976204
Heat capacity at 298.15 K (cal/mol K): 29.777
Atomization energy at 0 K (kcal/mol): -1468.5580576821
Atomization energy at 298.15 K (kcal/mol): -1477.377696677
Atomization enthalpy at 298.15 K (kcal/mol): -1486.268871698
Atomization free energy at 298.15 K (kcal/mol): -1364.601151688