Molecule SMILES: CCC1(CN1)C(=O)CO
Rotational constants A, B, C (GHz): 2.35444, 1.21898, 0.95817
Dipole moment mu (Debye): 3.9594
Isotropic polarizability alpha (Bohr^3): 75.7
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 1307.9678
Zero-point vibrational energy (Hartree): 0.169136
Internal energy at 0 K (Hartree): -440.277172
Internal energy at 298.15 K (Hartree): -440.267329
Enthalpy at 298.15 K (Hartree): -440.266385
Free energy at 298.15 K (Hartree): -440.312184
Heat capacity at 298.15 K (cal/mol K): 35.983
Atomization energy at 0 K (kcal/mol): -1870.3018696621
Atomization energy at 298.15 K (kcal/mol): -1881.9001185091
Atomization enthalpy at 298.15 K (kcal/mol): -1893.1620225321
Atomization free energy at 298.15 K (kcal/mol): -1735.767705116