Molecule SMILES: CC(=O)NC1(CC1)CO
Rotational constants A, B, C (GHz): 2.28323, 1.20809, 1.00819
Dipole moment mu (Debye): 2.3358
Isotropic polarizability alpha (Bohr^3): 76.0
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.033
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 1298.0355
Zero-point vibrational energy (Hartree): 0.168711
Internal energy at 0 K (Hartree): -440.301157
Internal energy at 298.15 K (Hartree): -440.290725
Enthalpy at 298.15 K (Hartree): -440.289781
Free energy at 298.15 K (Hartree): -440.337837
Heat capacity at 298.15 K (cal/mol K): 36.972
Atomization energy at 0 K (kcal/mol): -1885.352673027
Atomization energy at 298.15 K (kcal/mol): -1896.5813190731
Atomization enthalpy at 298.15 K (kcal/mol): -1907.843223096
Atomization free energy at 298.15 K (kcal/mol): -1751.865193493