Molecule SMILES: C1CC(=O)NCCOC1
Rotational constants A, B, C (GHz): 2.16414, 1.67185, 1.15963
Dipole moment mu (Debye): 4.1558
Isotropic polarizability alpha (Bohr^3): 75.98
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 1119.365
Zero-point vibrational energy (Hartree): 0.17383
Internal energy at 0 K (Hartree): -440.318757
Internal energy at 298.15 K (Hartree): -440.310594
Enthalpy at 298.15 K (Hartree): -440.30965
Free energy at 298.15 K (Hartree): -440.351407
Heat capacity at 298.15 K (cal/mol K): 31.858
Atomization energy at 0 K (kcal/mol): -1896.3968314271
Atomization energy at 298.15 K (kcal/mol): -1909.0492953941
Atomization enthalpy at 298.15 K (kcal/mol): -1920.311199417
Atomization free energy at 298.15 K (kcal/mol): -1760.3804906231