Molecule SMILES: CCC1CC2OC2C1
Rotational constants A, B, C (GHz): 3.8686, 1.50388, 1.40857
Dipole moment mu (Debye): 1.7814
Isotropic polarizability alpha (Bohr^3): 73.65
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0898
HOMO-LUMO gap (Hartree): 0.3444
Electronic spatial extent r2 (Bohr^2): 996.7336
Zero-point vibrational energy (Hartree): 0.17825
Internal energy at 0 K (Hartree): -349.007592
Internal energy at 298.15 K (Hartree): -348.999901
Enthalpy at 298.15 K (Hartree): -348.998957
Free energy at 298.15 K (Hartree): -349.039506
Heat capacity at 298.15 K (cal/mol K): 29.773
Atomization energy at 0 K (kcal/mol): -1890.266068497
Atomization energy at 298.15 K (kcal/mol): -1903.2153442211
Atomization enthalpy at 298.15 K (kcal/mol): -1914.477875753
Atomization free energy at 298.15 K (kcal/mol): -1756.7936491791