Molecule SMILES: COC1CC2(CO2)C1O
Rotational constants A, B, C (GHz): 2.73702, 1.28788, 1.10245
Dipole moment mu (Debye): 2.7822
Isotropic polarizability alpha (Bohr^3): 72.54
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0614
HOMO-LUMO gap (Hartree): 0.3101
Electronic spatial extent r2 (Bohr^2): 1184.2491
Zero-point vibrational energy (Hartree): 0.156976
Internal energy at 0 K (Hartree): -460.109394
Internal energy at 298.15 K (Hartree): -460.100139
Enthalpy at 298.15 K (Hartree): -460.099195
Free energy at 298.15 K (Hartree): -460.143631
Heat capacity at 298.15 K (cal/mol K): 33.909
Atomization energy at 0 K (kcal/mol): -1777.2906031551
Atomization energy at 298.15 K (kcal/mol): -1788.3692745501
Atomization enthalpy at 298.15 K (kcal/mol): -1799.0381825681
Atomization free energy at 298.15 K (kcal/mol): -1649.0076832671