Molecule SMILES: CC1(CC1)C(O)C=O
Rotational constants A, B, C (GHz): 3.48457, 1.42835, 1.37604
Dipole moment mu (Debye): 2.2508
Isotropic polarizability alpha (Bohr^3): 68.24
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): -0.0373
HOMO-LUMO gap (Hartree): 0.2269
Electronic spatial extent r2 (Bohr^2): 994.5048
Zero-point vibrational energy (Hartree): 0.151552
Internal energy at 0 K (Hartree): -384.93852
Internal energy at 298.15 K (Hartree): -384.929888
Enthalpy at 298.15 K (Hartree): -384.928944
Free energy at 298.15 K (Hartree): -384.97153
Heat capacity at 298.15 K (cal/mol K): 31.91
Atomization energy at 0 K (kcal/mol): -1710.589534
Atomization energy at 298.15 K (kcal/mol): -1721.1705907581
Atomization enthalpy at 298.15 K (kcal/mol): -1731.24713028
Atomization free energy at 298.15 K (kcal/mol): -1590.919802646