Molecule SMILES: COC(CCO)C(N)=O
Rotational constants A, B, C (GHz): 2.20632, 0.98539, 0.7605
Dipole moment mu (Debye): 3.7191
Isotropic polarizability alpha (Bohr^3): 72.8
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2649
Electronic spatial extent r2 (Bohr^2): 1529.9306
Zero-point vibrational energy (Hartree): 0.168015
Internal energy at 0 K (Hartree): -477.43464
Internal energy at 298.15 K (Hartree): -477.423446
Enthalpy at 298.15 K (Hartree): -477.422502
Free energy at 298.15 K (Hartree): -477.471862
Heat capacity at 298.15 K (cal/mol K): 38.523
Atomization energy at 0 K (kcal/mol): -1832.4386041111
Atomization energy at 298.15 K (kcal/mol): -1843.1884607901
Atomization enthalpy at 298.15 K (kcal/mol): -1854.4503648131
Atomization free energy at 298.15 K (kcal/mol): -1699.0352107831