Molecule SMILES: CC1CCC2OCC2C1
Rotational constants A, B, C (GHz): 2.93302, 1.30285, 1.04295
Dipole moment mu (Debye): 1.6846
Isotropic polarizability alpha (Bohr^3): 84.95
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.3193
Electronic spatial extent r2 (Bohr^2): 1245.8021
Zero-point vibrational energy (Hartree): 0.208398
Internal energy at 0 K (Hartree): -388.297265
Internal energy at 298.15 K (Hartree): -388.288908
Enthalpy at 298.15 K (Hartree): -388.287964
Free energy at 298.15 K (Hartree): -388.330053
Heat capacity at 298.15 K (cal/mol K): 33.211
Atomization energy at 0 K (kcal/mol): -2167.847812192
Atomization energy at 298.15 K (kcal/mol): -2183.0454526631
Atomization enthalpy at 298.15 K (kcal/mol): -2196.086344701
Atomization free energy at 298.15 K (kcal/mol): -2012.4257555631