Molecule SMILES: CN(C)C(=O)OCCO
Rotational constants A, B, C (GHz): 3.2003, 0.87326, 0.72913
Dipole moment mu (Debye): 2.7888
Isotropic polarizability alpha (Bohr^3): 74.25
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.055
HOMO-LUMO gap (Hartree): 0.2976
Electronic spatial extent r2 (Bohr^2): 1585.7787
Zero-point vibrational energy (Hartree): 0.168866
Internal energy at 0 K (Hartree): -477.454494
Internal energy at 298.15 K (Hartree): -477.44355
Enthalpy at 298.15 K (Hartree): -477.442606
Free energy at 298.15 K (Hartree): -477.492078
Heat capacity at 298.15 K (cal/mol K): 36.973
Atomization energy at 0 K (kcal/mol): -1844.8971677971
Atomization energy at 298.15 K (kcal/mol): -1855.803901726
Atomization enthalpy at 298.15 K (kcal/mol): -1867.065805749
Atomization free energy at 298.15 K (kcal/mol): -1711.720932727