Molecule SMILES: CC1(CO)NC2COC12
Rotational constants A, B, C (GHz): 3.37338, 1.22745, 1.10857
Dipole moment mu (Debye): 1.0288
Isotropic polarizability alpha (Bohr^3): 74.47
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.0592
HOMO-LUMO gap (Hartree): 0.283
Electronic spatial extent r2 (Bohr^2): 1162.4863
Zero-point vibrational energy (Hartree): 0.170763
Internal energy at 0 K (Hartree): -440.230187
Internal energy at 298.15 K (Hartree): -440.221431
Enthalpy at 298.15 K (Hartree): -440.220487
Free energy at 298.15 K (Hartree): -440.263362
Heat capacity at 298.15 K (cal/mol K): 33.609
Atomization energy at 0 K (kcal/mol): -1840.818359297
Atomization energy at 298.15 K (kcal/mol): -1853.098710427
Atomization enthalpy at 298.15 K (kcal/mol): -1864.36061445
Atomization free energy at 298.15 K (kcal/mol): -1705.131460718