Molecule SMILES: CN(C)C1(COC1)C=O
Rotational constants A, B, C (GHz): 2.24587, 1.41289, 1.23696
Dipole moment mu (Debye): 1.0284
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.2096
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.1779
Electronic spatial extent r2 (Bohr^2): 1141.6431
Zero-point vibrational energy (Hartree): 0.16864
Internal energy at 0 K (Hartree): -440.245807
Internal energy at 298.15 K (Hartree): -440.23615
Enthalpy at 298.15 K (Hartree): -440.235206
Free energy at 298.15 K (Hartree): -440.280064
Heat capacity at 298.15 K (cal/mol K): 34.969
Atomization energy at 0 K (kcal/mol): -1850.6200498771
Atomization energy at 298.15 K (kcal/mol): -1862.335015398
Atomization enthalpy at 298.15 K (kcal/mol): -1873.596919421
Atomization free energy at 298.15 K (kcal/mol): -1715.612116036