Molecule SMILES: CN(CCCOC)C=O
Rotational constants A, B, C (GHz): 5.1549, 0.51797, 0.49868
Dipole moment mu (Debye): 4.3392
Isotropic polarizability alpha (Bohr^3): 82.42
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.273
Electronic spatial extent r2 (Bohr^2): 2227.4957
Zero-point vibrational energy (Hartree): 0.191997
Internal energy at 0 K (Hartree): -441.497749
Internal energy at 298.15 K (Hartree): -441.486529
Enthalpy at 298.15 K (Hartree): -441.485585
Free energy at 298.15 K (Hartree): -441.535941
Heat capacity at 298.15 K (cal/mol K): 37.723
Atomization energy at 0 K (kcal/mol): -2008.373302441
Atomization energy at 298.15 K (kcal/mol): -2020.8845768831
Atomization enthalpy at 298.15 K (kcal/mol): -2033.332472916
Atomization free energy at 298.15 K (kcal/mol): -1862.4636547431