Molecule SMILES: COC(=O)C(C)(N)CO
Rotational constants A, B, C (GHz): 2.74606, 1.04695, 0.98569
Dipole moment mu (Debye): 3.4855
Isotropic polarizability alpha (Bohr^3): 71.94
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2514
Electronic spatial extent r2 (Bohr^2): 1326.4489
Zero-point vibrational energy (Hartree): 0.168996
Internal energy at 0 K (Hartree): -477.446749
Internal energy at 298.15 K (Hartree): -477.436079
Enthalpy at 298.15 K (Hartree): -477.435135
Free energy at 298.15 K (Hartree): -477.48343
Heat capacity at 298.15 K (cal/mol K): 38.021
Atomization energy at 0 K (kcal/mol): -1840.0371105921
Atomization energy at 298.15 K (kcal/mol): -1851.115781987
Atomization enthalpy at 298.15 K (kcal/mol): -1862.37768601
Atomization free energy at 298.15 K (kcal/mol): -1706.294234895