Molecule SMILES: CC12CCC1COC2
Rotational constants A, B, C (GHz): 2.81165, 2.26747, 1.75532
Dipole moment mu (Debye): 1.5041
Isotropic polarizability alpha (Bohr^3): 73.61
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0835
HOMO-LUMO gap (Hartree): 0.3307
Electronic spatial extent r2 (Bohr^2): 863.195
Zero-point vibrational energy (Hartree): 0.178717
Internal energy at 0 K (Hartree): -349.006406
Internal energy at 298.15 K (Hartree): -348.998952
Enthalpy at 298.15 K (Hartree): -348.998008
Free energy at 298.15 K (Hartree): -349.038114
Heat capacity at 298.15 K (cal/mol K): 29.188
Atomization energy at 0 K (kcal/mol): -1889.5218428231
Atomization energy at 298.15 K (kcal/mol): -1902.61983818
Atomization enthalpy at 298.15 K (kcal/mol): -1913.882369712
Atomization free energy at 298.15 K (kcal/mol): -1755.9201566511