Molecule SMILES: CC1OC1C(=O)N(C)C
Rotational constants A, B, C (GHz): 2.86986, 1.07434, 0.98026
Dipole moment mu (Debye): 4.6576
Isotropic polarizability alpha (Bohr^3): 78.22
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2553
Electronic spatial extent r2 (Bohr^2): 1332.8181
Zero-point vibrational energy (Hartree): 0.168418
Internal energy at 0 K (Hartree): -440.289735
Internal energy at 298.15 K (Hartree): -440.279345
Enthalpy at 298.15 K (Hartree): -440.278401
Free energy at 298.15 K (Hartree): -440.325926
Heat capacity at 298.15 K (cal/mol K): 36.147
Atomization energy at 0 K (kcal/mol): -1878.1852652291
Atomization energy at 298.15 K (kcal/mol): -1889.440266653
Atomization enthalpy at 298.15 K (kcal/mol): -1900.702170676
Atomization free energy at 298.15 K (kcal/mol): -1744.3909337941