Molecule SMILES: C1CC1(CNC=O)CO
Rotational constants A, B, C (GHz): 2.54627, 1.11846, 0.88806
Dipole moment mu (Debye): 2.4734
Isotropic polarizability alpha (Bohr^3): 75.76
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.2793
Electronic spatial extent r2 (Bohr^2): 1342.859
Zero-point vibrational energy (Hartree): 0.170468
Internal energy at 0 K (Hartree): -440.293585
Internal energy at 298.15 K (Hartree): -440.28379
Enthalpy at 298.15 K (Hartree): -440.282846
Free energy at 298.15 K (Hartree): -440.328988
Heat capacity at 298.15 K (cal/mol K): 35.576
Atomization energy at 0 K (kcal/mol): -1880.6011748791
Atomization energy at 298.15 K (kcal/mol): -1892.2295441581
Atomization enthalpy at 298.15 K (kcal/mol): -1903.491448181
Atomization free energy at 298.15 K (kcal/mol): -1746.312366352