Molecule SMILES: COCC1C2CC1(O)C2
Rotational constants A, B, C (GHz): 3.37605, 0.9483, 0.85826
Dipole moment mu (Debye): 1.3381
Isotropic polarizability alpha (Bohr^3): 80.48
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.3277
Electronic spatial extent r2 (Bohr^2): 1442.0241
Zero-point vibrational energy (Hartree): 0.181792
Internal energy at 0 K (Hartree): -424.160503
Internal energy at 298.15 K (Hartree): -424.151335
Enthalpy at 298.15 K (Hartree): -424.150391
Free energy at 298.15 K (Hartree): -424.194976
Heat capacity at 298.15 K (cal/mol K): 34.422
Atomization energy at 0 K (kcal/mol): -1945.6951934851
Atomization energy at 298.15 K (kcal/mol): -1958.6061911601
Atomization enthalpy at 298.15 K (kcal/mol): -1970.461091188
Atomization free energy at 298.15 K (kcal/mol): -1804.4454276211