Molecule SMILES: CC1(CO1)C1(CO)CN1
Rotational constants A, B, C (GHz): 2.6444, 1.23818, 1.14862
Dipole moment mu (Debye): 3.4824
Isotropic polarizability alpha (Bohr^3): 74.1
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0655
HOMO-LUMO gap (Hartree): 0.3159
Electronic spatial extent r2 (Bohr^2): 1184.4013
Zero-point vibrational energy (Hartree): 0.1697
Internal energy at 0 K (Hartree): -440.231808
Internal energy at 298.15 K (Hartree): -440.222466
Enthalpy at 298.15 K (Hartree): -440.221522
Free energy at 298.15 K (Hartree): -440.266459
Heat capacity at 298.15 K (cal/mol K): 35.146
Atomization energy at 0 K (kcal/mol): -1841.8355513861
Atomization energy at 298.15 K (kcal/mol): -1853.748182242
Atomization enthalpy at 298.15 K (kcal/mol): -1865.010086265
Atomization free energy at 298.15 K (kcal/mol): -1707.074856091