Molecule SMILES: CN(CCOC)C=O
Rotational constants A, B, C (GHz): 3.21035, 1.18308, 1.01421
Dipole moment mu (Debye): 4.5709
Isotropic polarizability alpha (Bohr^3): 70.25
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0363
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 1230.036
Zero-point vibrational energy (Hartree): 0.16373
Internal energy at 0 K (Hartree): -402.209971
Internal energy at 298.15 K (Hartree): -402.200249
Enthalpy at 298.15 K (Hartree): -402.199305
Free energy at 298.15 K (Hartree): -402.245678
Heat capacity at 298.15 K (cal/mol K): 32.736
Atomization energy at 0 K (kcal/mol): -1731.980688301
Atomization energy at 298.15 K (kcal/mol): -1742.765685484
Atomization enthalpy at 298.15 K (kcal/mol): -1753.435221011
Atomization free energy at 298.15 K (kcal/mol): -1607.0097609151