Molecule SMILES: COC(=O)NC1CC1O
Rotational constants A, B, C (GHz): 4.12714, 0.82229, 0.72434
Dipole moment mu (Debye): 2.7628
Isotropic polarizability alpha (Bohr^3): 70.96
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0611
HOMO-LUMO gap (Hartree): 0.2925
Electronic spatial extent r2 (Bohr^2): 1559.7812
Zero-point vibrational energy (Hartree): 0.145952
Internal energy at 0 K (Hartree): -476.237262
Internal energy at 298.15 K (Hartree): -476.227342
Enthalpy at 298.15 K (Hartree): -476.226398
Free energy at 298.15 K (Hartree): -476.273491
Heat capacity at 298.15 K (cal/mol K): 34.601
Atomization energy at 0 K (kcal/mol): -1708.924752623
Atomization energy at 298.15 K (kcal/mol): -1718.69695028
Atomization enthalpy at 298.15 K (kcal/mol): -1728.772862293
Atomization free energy at 298.15 K (kcal/mol): -1588.26920463