Molecule SMILES: CC1(O)CC2(O)CCC12
Rotational constants A, B, C (GHz): 2.49642, 1.56161, 1.19599
Dipole moment mu (Debye): 2.0921
Isotropic polarizability alpha (Bohr^3): 78.07
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0672
HOMO-LUMO gap (Hartree): 0.3053
Electronic spatial extent r2 (Bohr^2): 1117.7725
Zero-point vibrational energy (Hartree): 0.181006
Internal energy at 0 K (Hartree): -424.203613
Internal energy at 298.15 K (Hartree): -424.194625
Enthalpy at 298.15 K (Hartree): -424.19368
Free energy at 298.15 K (Hartree): -424.236558
Heat capacity at 298.15 K (cal/mol K): 36.116
Atomization energy at 0 K (kcal/mol): -1972.7471064751
Atomization energy at 298.15 K (kcal/mol): -1985.77105577
Atomization enthalpy at 298.15 K (kcal/mol): -1997.625328289
Atomization free energy at 298.15 K (kcal/mol): -1830.538506859