Molecule SMILES: CC1(CC1)OC(=O)C=O
Rotational constants A, B, C (GHz): 3.05003, 1.07923, 0.97613
Dipole moment mu (Debye): 1.9421
Isotropic polarizability alpha (Bohr^3): 70.07
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): -0.0842
HOMO-LUMO gap (Hartree): 0.1774
Electronic spatial extent r2 (Bohr^2): 1266.822
Zero-point vibrational energy (Hartree): 0.132508
Internal energy at 0 K (Hartree): -458.980568
Internal energy at 298.15 K (Hartree): -458.971266
Enthalpy at 298.15 K (Hartree): -458.970322
Free energy at 298.15 K (Hartree): -459.015353
Heat capacity at 298.15 K (cal/mol K): 33.075
Atomization energy at 0 K (kcal/mol): -1696.7937486351
Atomization energy at 298.15 K (kcal/mol): -1706.065821619
Atomization enthalpy at 298.15 K (kcal/mol): -1715.5487376271
Atomization free energy at 298.15 K (kcal/mol): -1582.225665451