Molecule SMILES: COC1C2CC1C(=O)O2
Rotational constants A, B, C (GHz): 3.91713, 1.13401, 1.10944
Dipole moment mu (Debye): 4.401
Isotropic polarizability alpha (Bohr^3): 68.73
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 1146.4034
Zero-point vibrational energy (Hartree): 0.13649
Internal energy at 0 K (Hartree): -458.961925
Internal energy at 298.15 K (Hartree): -458.95424
Enthalpy at 298.15 K (Hartree): -458.953296
Free energy at 298.15 K (Hartree): -458.994453
Heat capacity at 298.15 K (cal/mol K): 28.95
Atomization energy at 0 K (kcal/mol): -1685.0950983481
Atomization energy at 298.15 K (kcal/mol): -1695.3818533851
Atomization enthalpy at 298.15 K (kcal/mol): -1704.8647693931
Atomization free energy at 298.15 K (kcal/mol): -1569.1107273511