Molecule SMILES: CN(C)c1coc(=O)o1
Rotational constants A, B, C (GHz): 3.98475, 1.12987, 0.90443
Dipole moment mu (Debye): 5.6958
Isotropic polarizability alpha (Bohr^3): 68.54
HOMO energy (Hartree): -0.2079
LUMO energy (Hartree): 0.0343
HOMO-LUMO gap (Hartree): 0.2423
Electronic spatial extent r2 (Bohr^2): 1246.1673
Zero-point vibrational energy (Hartree): 0.123507
Internal energy at 0 K (Hartree): -475.058065
Internal energy at 298.15 K (Hartree): -475.049509
Enthalpy at 298.15 K (Hartree): -475.048564
Free energy at 298.15 K (Hartree): -475.091553
Heat capacity at 298.15 K (cal/mol K): 30.774
Atomization energy at 0 K (kcal/mol): -1596.8196422641
Atomization energy at 298.15 K (kcal/mol): -1605.670656709
Atomization enthalpy at 298.15 K (kcal/mol): -1614.5599492031
Atomization free energy at 298.15 K (kcal/mol): -1487.815053874