Molecule SMILES: C1CCC(C1)C(=O)CO
Rotational constants A, B, C (GHz): 4.02513, 0.86194, 0.80302
Dipole moment mu (Debye): 3.1373
Isotropic polarizability alpha (Bohr^3): 79.23
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.239
Electronic spatial extent r2 (Bohr^2): 1495.3099
Zero-point vibrational energy (Hartree): 0.183026
Internal energy at 0 K (Hartree): -424.261205
Internal energy at 298.15 K (Hartree): -424.251857
Enthalpy at 298.15 K (Hartree): -424.250913
Free energy at 298.15 K (Hartree): -424.297685
Heat capacity at 298.15 K (cal/mol K): 33.913
Atomization energy at 0 K (kcal/mol): -2008.8866048031
Atomization energy at 298.15 K (kcal/mol): -2021.684650858
Atomization enthalpy at 298.15 K (kcal/mol): -2033.5395508861
Atomization free energy at 298.15 K (kcal/mol): -1868.896249502