Molecule SMILES: COC(C(C)O)C(N)=O
Rotational constants A, B, C (GHz): 2.00948, 1.34745, 1.04132
Dipole moment mu (Debye): 2.0128
Isotropic polarizability alpha (Bohr^3): 72.02
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.2552
Electronic spatial extent r2 (Bohr^2): 1259.7841
Zero-point vibrational energy (Hartree): 0.16884
Internal energy at 0 K (Hartree): -477.447551
Internal energy at 298.15 K (Hartree): -477.436881
Enthalpy at 298.15 K (Hartree): -477.435937
Free energy at 298.15 K (Hartree): -477.484305
Heat capacity at 298.15 K (cal/mol K): 38.02
Atomization energy at 0 K (kcal/mol): -1840.5403728101
Atomization energy at 298.15 K (kcal/mol): -1851.619044205
Atomization enthalpy at 298.15 K (kcal/mol): -1862.880948228
Atomization free energy at 298.15 K (kcal/mol): -1706.84330527