Molecule SMILES: CCC1(CC1)C(=O)CO
Rotational constants A, B, C (GHz): 2.17992, 1.26799, 0.93531
Dipole moment mu (Debye): 3.4157
Isotropic polarizability alpha (Bohr^3): 79.58
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.2396
Electronic spatial extent r2 (Bohr^2): 1333.1606
Zero-point vibrational energy (Hartree): 0.180647
Internal energy at 0 K (Hartree): -424.236232
Internal energy at 298.15 K (Hartree): -424.226357
Enthalpy at 298.15 K (Hartree): -424.225413
Free energy at 298.15 K (Hartree): -424.271136
Heat capacity at 298.15 K (cal/mol K): 36.702
Atomization energy at 0 K (kcal/mol): -1993.215822546
Atomization energy at 298.15 K (kcal/mol): -2005.6831713581
Atomization enthalpy at 298.15 K (kcal/mol): -2017.538071386
Atomization free energy at 298.15 K (kcal/mol): -1852.2365130611