Molecule SMILES: C1CC(C1)(C(=O)C=O)O
Rotational constants A, B, C (GHz): 2.66625, 1.38436, 1.16084
Dipole moment mu (Debye): 1.0525
Isotropic polarizability alpha (Bohr^3): 69.03
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.1065
HOMO-LUMO gap (Hartree): 0.1403
Electronic spatial extent r2 (Bohr^2): 1102.6627
Zero-point vibrational energy (Hartree): 0.133541
Internal energy at 0 K (Hartree): -458.966212
Internal energy at 298.15 K (Hartree): -458.95735
Enthalpy at 298.15 K (Hartree): -458.956405
Free energy at 298.15 K (Hartree): -459.000275
Heat capacity at 298.15 K (cal/mol K): 32.384
Atomization energy at 0 K (kcal/mol): -1687.7852294311
Atomization energy at 298.15 K (kcal/mol): -1697.333406375
Atomization enthalpy at 298.15 K (kcal/mol): -1706.815694874
Atomization free energy at 298.15 K (kcal/mol): -1572.7640847491