Molecule SMILES: CC1(CN1)C(CO)CO
Rotational constants A, B, C (GHz): 1.81545, 1.46154, 1.02446
Dipole moment mu (Debye): 2.462
Isotropic polarizability alpha (Bohr^3): 77.67
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0635
HOMO-LUMO gap (Hartree): 0.3061
Electronic spatial extent r2 (Bohr^2): 1273.2609
Zero-point vibrational energy (Hartree): 0.19356
Internal energy at 0 K (Hartree): -441.450248
Internal energy at 298.15 K (Hartree): -441.440179
Enthalpy at 298.15 K (Hartree): -441.439235
Free energy at 298.15 K (Hartree): -441.484987
Heat capacity at 298.15 K (cal/mol K): 37.912
Atomization energy at 0 K (kcal/mol): -1978.565997432
Atomization energy at 298.15 K (kcal/mol): -1991.7995347331
Atomization enthalpy at 298.15 K (kcal/mol): -2004.247430766
Atomization free energy at 298.15 K (kcal/mol): -1830.489561157