Molecule SMILES: CC1(CC1)C(O)CO
Rotational constants A, B, C (GHz): 3.35418, 1.2878, 1.24765
Dipole moment mu (Debye): 2.4968
Isotropic polarizability alpha (Bohr^3): 70.69
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0602
HOMO-LUMO gap (Hartree): 0.3121
Electronic spatial extent r2 (Bohr^2): 1096.3676
Zero-point vibrational energy (Hartree): 0.175577
Internal energy at 0 K (Hartree): -386.12263
Internal energy at 298.15 K (Hartree): -386.113398
Enthalpy at 298.15 K (Hartree): -386.112454
Free energy at 298.15 K (Hartree): -386.15636
Heat capacity at 298.15 K (cal/mol K): 34.544
Atomization energy at 0 K (kcal/mol): -1825.7775960761
Atomization energy at 298.15 K (kcal/mol): -1837.7592529221
Atomization enthalpy at 298.15 K (kcal/mol): -1849.021784454
Atomization free energy at 298.15 K (kcal/mol): -1693.1887094301