Molecule SMILES: OC1CC2(C1)OCC2=O
Rotational constants A, B, C (GHz): 2.8576, 1.51655, 1.18331
Dipole moment mu (Debye): 2.1547
Isotropic polarizability alpha (Bohr^3): 68.85
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): -0.0454
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 1049.4705
Zero-point vibrational energy (Hartree): 0.134856
Internal energy at 0 K (Hartree): -458.944985
Internal energy at 298.15 K (Hartree): -458.937027
Enthalpy at 298.15 K (Hartree): -458.936083
Free energy at 298.15 K (Hartree): -458.977453
Heat capacity at 298.15 K (cal/mol K): 30.605
Atomization energy at 0 K (kcal/mol): -1674.4650958881
Atomization energy at 298.15 K (kcal/mol): -1684.5805409681
Atomization enthalpy at 298.15 K (kcal/mol): -1694.063456976
Atomization free energy at 298.15 K (kcal/mol): -1558.443074351