Molecule SMILES: OC12CC1(O)C(=O)CC2
Rotational constants A, B, C (GHz): 2.42029, 1.74416, 1.24459
Dipole moment mu (Debye): 3.6511
Isotropic polarizability alpha (Bohr^3): 69.45
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 1017.5719
Zero-point vibrational energy (Hartree): 0.134598
Internal energy at 0 K (Hartree): -458.974545
Internal energy at 298.15 K (Hartree): -458.966064
Enthalpy at 298.15 K (Hartree): -458.96512
Free energy at 298.15 K (Hartree): -459.007266
Heat capacity at 298.15 K (cal/mol K): 32.513
Atomization energy at 0 K (kcal/mol): -1693.0142619281
Atomization energy at 298.15 K (kcal/mol): -1702.8015198011
Atomization enthalpy at 298.15 K (kcal/mol): -1712.2844358091
Atomization free energy at 298.15 K (kcal/mol): -1577.151000168