Molecule SMILES: CN(C)C1(C)COC1=O
Rotational constants A, B, C (GHz): 2.21502, 1.43434, 1.36641
Dipole moment mu (Debye): 3.4318
Isotropic polarizability alpha (Bohr^3): 74.59
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 1110.3342
Zero-point vibrational energy (Hartree): 0.169712
Internal energy at 0 K (Hartree): -440.291254
Internal energy at 298.15 K (Hartree): -440.281715
Enthalpy at 298.15 K (Hartree): -440.280771
Free energy at 298.15 K (Hartree): -440.325445
Heat capacity at 298.15 K (cal/mol K): 35.168
Atomization energy at 0 K (kcal/mol): -1879.1384514
Atomization energy at 298.15 K (kcal/mol): -1890.9274629831
Atomization enthalpy at 298.15 K (kcal/mol): -1902.189367006
Atomization free energy at 298.15 K (kcal/mol): -1744.089101965