Molecule SMILES: CN1CC(CO)C1=O
Rotational constants A, B, C (GHz): 3.92236, 1.48757, 1.17213
Dipole moment mu (Debye): 4.3702
Isotropic polarizability alpha (Bohr^3): 66.5
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.278
Electronic spatial extent r2 (Bohr^2): 1029.5081
Zero-point vibrational energy (Hartree): 0.142337
Internal energy at 0 K (Hartree): -401.018031
Internal energy at 298.15 K (Hartree): -401.009605
Enthalpy at 298.15 K (Hartree): -401.00866
Free energy at 298.15 K (Hartree): -401.051224
Heat capacity at 298.15 K (cal/mol K): 29.629
Atomization energy at 0 K (kcal/mol): -1611.879230755
Atomization energy at 298.15 K (kcal/mol): -1621.7003741141
Atomization enthalpy at 298.15 K (kcal/mol): -1631.183290122
Atomization free energy at 298.15 K (kcal/mol): -1498.701707515