Molecule SMILES: CC1(CO)CC(=N)O1
Rotational constants A, B, C (GHz): 3.70524, 1.49012, 1.33222
Dipole moment mu (Debye): 1.524
Isotropic polarizability alpha (Bohr^3): 65.86
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2867
Electronic spatial extent r2 (Bohr^2): 975.6033
Zero-point vibrational energy (Hartree): 0.14127
Internal energy at 0 K (Hartree): -401.004539
Internal energy at 298.15 K (Hartree): -400.996395
Enthalpy at 298.15 K (Hartree): -400.995451
Free energy at 298.15 K (Hartree): -401.037012
Heat capacity at 298.15 K (cal/mol K): 30.505
Atomization energy at 0 K (kcal/mol): -1603.4128793271
Atomization energy at 298.15 K (kcal/mol): -1613.410980224
Atomization enthalpy at 298.15 K (kcal/mol): -1622.894523741
Atomization free energy at 298.15 K (kcal/mol): -1489.783549607