Molecule SMILES: COCC1C2CC1C2O
Rotational constants A, B, C (GHz): 3.59386, 0.89341, 0.80747
Dipole moment mu (Debye): 2.2025
Isotropic polarizability alpha (Bohr^3): 80.26
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.3248
Electronic spatial extent r2 (Bohr^2): 1496.4539
Zero-point vibrational energy (Hartree): 0.182049
Internal energy at 0 K (Hartree): -424.152464
Internal energy at 298.15 K (Hartree): -424.143349
Enthalpy at 298.15 K (Hartree): -424.142404
Free energy at 298.15 K (Hartree): -424.186896
Heat capacity at 298.15 K (cal/mol K): 34.092
Atomization energy at 0 K (kcal/mol): -1940.6506486341
Atomization energy at 298.15 K (kcal/mol): -1953.594904286
Atomization enthalpy at 298.15 K (kcal/mol): -1965.449176805
Atomization free energy at 298.15 K (kcal/mol): -1799.375154901