Molecule SMILES: C1C2CC1OCCCC2
Rotational constants A, B, C (GHz): 1.98859, 1.9841, 1.24949
Dipole moment mu (Debye): 1.3201
Isotropic polarizability alpha (Bohr^3): 84.08
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.3062
Electronic spatial extent r2 (Bohr^2): 1107.5627
Zero-point vibrational energy (Hartree): 0.209131
Internal energy at 0 K (Hartree): -388.277137
Internal energy at 298.15 K (Hartree): -388.269236
Enthalpy at 298.15 K (Hartree): -388.268292
Free energy at 298.15 K (Hartree): -388.309029
Heat capacity at 298.15 K (cal/mol K): 32.74
Atomization energy at 0 K (kcal/mol): -2155.21731104
Atomization energy at 298.15 K (kcal/mol): -2170.701095615
Atomization enthalpy at 298.15 K (kcal/mol): -2183.741987653
Atomization free energy at 298.15 K (kcal/mol): -1999.2330063471