Molecule SMILES: COC(=O)NC1CC1
Rotational constants A, B, C (GHz): 6.42628, 1.06925, 0.97008
Dipole moment mu (Debye): 2.1661
Isotropic polarizability alpha (Bohr^3): 65.81
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0581
HOMO-LUMO gap (Hartree): 0.3068
Electronic spatial extent r2 (Bohr^2): 1215.2907
Zero-point vibrational energy (Hartree): 0.141584
Internal energy at 0 K (Hartree): -401.02366
Internal energy at 298.15 K (Hartree): -401.014867
Enthalpy at 298.15 K (Hartree): -401.013922
Free energy at 298.15 K (Hartree): -401.058106
Heat capacity at 298.15 K (cal/mol K): 30.331
Atomization energy at 0 K (kcal/mol): -1615.4114789161
Atomization energy at 298.15 K (kcal/mol): -1625.002326472
Atomization enthalpy at 298.15 K (kcal/mol): -1634.48524248
Atomization free energy at 298.15 K (kcal/mol): -1503.020224453