Molecule SMILES: CC(CO)(CO)C1CN1
Rotational constants A, B, C (GHz): 2.32559, 1.18732, 1.03973
Dipole moment mu (Debye): 0.9031
Isotropic polarizability alpha (Bohr^3): 77.15
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0498
HOMO-LUMO gap (Hartree): 0.2933
Electronic spatial extent r2 (Bohr^2): 1280.8758
Zero-point vibrational energy (Hartree): 0.193542
Internal energy at 0 K (Hartree): -441.442535
Internal energy at 298.15 K (Hartree): -441.432348
Enthalpy at 298.15 K (Hartree): -441.431403
Free energy at 298.15 K (Hartree): -441.477414
Heat capacity at 298.15 K (cal/mol K): 38.296
Atomization energy at 0 K (kcal/mol): -1973.7260205151
Atomization energy at 298.15 K (kcal/mol): -1986.885511754
Atomization enthalpy at 298.15 K (kcal/mol): -1999.332780278
Atomization free energy at 298.15 K (kcal/mol): -1825.7374355