Molecule SMILES: CN(C)c1coc(=O)[nH]1
Rotational constants A, B, C (GHz): 4.05667, 1.07068, 0.88472
Dipole moment mu (Debye): 5.8444
Isotropic polarizability alpha (Bohr^3): 71.71
HOMO energy (Hartree): -0.1973
LUMO energy (Hartree): 0.0407
HOMO-LUMO gap (Hartree): 0.238
Electronic spatial extent r2 (Bohr^2): 1288.4039
Zero-point vibrational energy (Hartree): 0.135892
Internal energy at 0 K (Hartree): -455.182487
Internal energy at 298.15 K (Hartree): -455.173677
Enthalpy at 298.15 K (Hartree): -455.172732
Free energy at 298.15 K (Hartree): -455.216089
Heat capacity at 298.15 K (cal/mol K): 32.215
Atomization energy at 0 K (kcal/mol): -1662.624628567
Atomization energy at 298.15 K (kcal/mol): -1672.20480847
Atomization enthalpy at 298.15 K (kcal/mol): -1681.687096969
Atomization free energy at 298.15 K (kcal/mol): -1546.95401207