Molecule SMILES: O=C1CC23CC12CCO3
Rotational constants A, B, C (GHz): 2.99965, 1.63974, 1.43314
Dipole moment mu (Debye): 2.8454
Isotropic polarizability alpha (Bohr^3): 71.95
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.01
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 953.2265
Zero-point vibrational energy (Hartree): 0.136976
Internal energy at 0 K (Hartree): -421.801992
Internal energy at 298.15 K (Hartree): -421.794869
Enthalpy at 298.15 K (Hartree): -421.793924
Free energy at 298.15 K (Hartree): -421.833513
Heat capacity at 298.15 K (cal/mol K): 28.385
Atomization energy at 0 K (kcal/mol): -1721.4115542141
Atomization energy at 298.15 K (kcal/mol): -1732.0515968181
Atomization enthalpy at 298.15 K (kcal/mol): -1741.533885317
Atomization free energy at 298.15 K (kcal/mol): -1605.051305326