Molecule SMILES: CN(C)C1COC1C=O
Rotational constants A, B, C (GHz): 2.05783, 1.55159, 0.99595
Dipole moment mu (Debye): 2.9813
Isotropic polarizability alpha (Bohr^3): 75.89
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.196
Electronic spatial extent r2 (Bohr^2): 1227.701
Zero-point vibrational energy (Hartree): 0.168732
Internal energy at 0 K (Hartree): -440.249089
Internal energy at 298.15 K (Hartree): -440.239529
Enthalpy at 298.15 K (Hartree): -440.238585
Free energy at 298.15 K (Hartree): -440.283593
Heat capacity at 298.15 K (cal/mol K): 34.488
Atomization energy at 0 K (kcal/mol): -1852.6795344151
Atomization energy at 298.15 K (kcal/mol): -1864.455368309
Atomization enthalpy at 298.15 K (kcal/mol): -1875.717272332
Atomization free energy at 298.15 K (kcal/mol): -1717.826595297