Molecule SMILES: CCC12OC1CC=C2C
Rotational constants A, B, C (GHz): 2.123, 1.61482, 1.20791
Dipole moment mu (Debye): 1.785
Isotropic polarizability alpha (Bohr^3): 83.5
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2451
Electronic spatial extent r2 (Bohr^2): 1161.6453
Zero-point vibrational energy (Hartree): 0.181477
Internal energy at 0 K (Hartree): -387.096844
Internal energy at 298.15 K (Hartree): -387.087725
Enthalpy at 298.15 K (Hartree): -387.086781
Free energy at 298.15 K (Hartree): -387.130378
Heat capacity at 298.15 K (cal/mol K): 34.771
Atomization energy at 0 K (kcal/mol): -2042.424450817
Atomization energy at 298.15 K (kcal/mol): -2055.366823942
Atomization enthalpy at 298.15 K (kcal/mol): -2067.22172397
Atomization free energy at 298.15 K (kcal/mol): -1900.841477674