Molecule SMILES: CC(=O)N1CCOCC1
Rotational constants A, B, C (GHz): 3.17124, 1.20012, 0.93529
Dipole moment mu (Debye): 2.7861
Isotropic polarizability alpha (Bohr^3): 77.15
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.2603
Electronic spatial extent r2 (Bohr^2): 1266.8317
Zero-point vibrational energy (Hartree): 0.172353
Internal energy at 0 K (Hartree): -440.321534
Internal energy at 298.15 K (Hartree): -440.312849
Enthalpy at 298.15 K (Hartree): -440.311905
Free energy at 298.15 K (Hartree): -440.355273
Heat capacity at 298.15 K (cal/mol K): 32.598
Atomization energy at 0 K (kcal/mol): -1898.13942392
Atomization energy at 298.15 K (kcal/mol): -1910.464328189
Atomization enthalpy at 298.15 K (kcal/mol): -1921.726232212
Atomization free energy at 298.15 K (kcal/mol): -1762.8064404171