Molecule SMILES: CCC1(CN1)C(O)CO
Rotational constants A, B, C (GHz): 1.96939, 1.25925, 1.12582
Dipole moment mu (Debye): 3.678
Isotropic polarizability alpha (Bohr^3): 77.62
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0619
HOMO-LUMO gap (Hartree): 0.3038
Electronic spatial extent r2 (Bohr^2): 1277.2105
Zero-point vibrational energy (Hartree): 0.193389
Internal energy at 0 K (Hartree): -441.454751
Internal energy at 298.15 K (Hartree): -441.444578
Enthalpy at 298.15 K (Hartree): -441.443634
Free energy at 298.15 K (Hartree): -441.489931
Heat capacity at 298.15 K (cal/mol K): 38.056
Atomization energy at 0 K (kcal/mol): -1981.391670459
Atomization energy at 298.15 K (kcal/mol): -1994.559946824
Atomization enthalpy at 298.15 K (kcal/mol): -2007.007842857
Atomization free energy at 298.15 K (kcal/mol): -1833.591965653