Molecule SMILES: COCC12CC(C)(C1)O2
Rotational constants A, B, C (GHz): 5.15459, 0.83723, 0.82544
Dipole moment mu (Debye): 0.9948
Isotropic polarizability alpha (Bohr^3): 80.92
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.3063
Electronic spatial extent r2 (Bohr^2): 1509.2658
Zero-point vibrational energy (Hartree): 0.179893
Internal energy at 0 K (Hartree): -424.156692
Internal energy at 298.15 K (Hartree): -424.147066
Enthalpy at 298.15 K (Hartree): -424.146122
Free energy at 298.15 K (Hartree): -424.191748
Heat capacity at 298.15 K (cal/mol K): 35.301
Atomization energy at 0 K (kcal/mol): -1943.3037566861
Atomization energy at 298.15 K (kcal/mol): -1955.9273552391
Atomization enthalpy at 298.15 K (kcal/mol): -1967.782255267
Atomization free energy at 298.15 K (kcal/mol): -1802.419828569