Molecule SMILES: OC12C3CC1C(=O)CC23
Rotational constants A, B, C (GHz): 2.81084, 1.50853, 1.47114
Dipole moment mu (Debye): 2.2938
Isotropic polarizability alpha (Bohr^3): 71.2
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0122
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 973.2167
Zero-point vibrational energy (Hartree): 0.136779
Internal energy at 0 K (Hartree): -421.818814
Internal energy at 298.15 K (Hartree): -421.811566
Enthalpy at 298.15 K (Hartree): -421.810622
Free energy at 298.15 K (Hartree): -421.850265
Heat capacity at 298.15 K (cal/mol K): 29.242
Atomization energy at 0 K (kcal/mol): -1731.967510612
Atomization energy at 298.15 K (kcal/mol): -1742.5291145911
Atomization enthalpy at 298.15 K (kcal/mol): -1752.0120305991
Atomization free energy at 298.15 K (kcal/mol): -1615.563336094