Molecule SMILES: C1CN(CCOC1)C=O
Rotational constants A, B, C (GHz): 2.5874, 1.36894, 1.05623
Dipole moment mu (Debye): 3.3606
Isotropic polarizability alpha (Bohr^3): 76.44
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 1180.4353
Zero-point vibrational energy (Hartree): 0.17333
Internal energy at 0 K (Hartree): -440.310981
Internal energy at 298.15 K (Hartree): -440.302586
Enthalpy at 298.15 K (Hartree): -440.301642
Free energy at 298.15 K (Hartree): -440.344479
Heat capacity at 298.15 K (cal/mol K): 31.585
Atomization energy at 0 K (kcal/mol): -1891.5173214431
Atomization energy at 298.15 K (kcal/mol): -1904.024203322
Atomization enthalpy at 298.15 K (kcal/mol): -1915.286107345
Atomization free energy at 298.15 K (kcal/mol): -1756.033108271