Molecule SMILES: CC1CN1C(CO)CO
Rotational constants A, B, C (GHz): 2.41446, 1.16332, 0.97395
Dipole moment mu (Debye): 3.5407
Isotropic polarizability alpha (Bohr^3): 79.04
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.3129
Electronic spatial extent r2 (Bohr^2): 1331.4631
Zero-point vibrational energy (Hartree): 0.193572
Internal energy at 0 K (Hartree): -441.445237
Internal energy at 298.15 K (Hartree): -441.435317
Enthalpy at 298.15 K (Hartree): -441.434372
Free energy at 298.15 K (Hartree): -441.480268
Heat capacity at 298.15 K (cal/mol K): 36.993
Atomization energy at 0 K (kcal/mol): -1975.4215498331
Atomization energy at 298.15 K (kcal/mol): -1988.7485859751
Atomization enthalpy at 298.15 K (kcal/mol): -2001.195854499
Atomization free energy at 298.15 K (kcal/mol): -1827.5283461861