Molecule SMILES: CC1(CC1)OCC1CO1
Rotational constants A, B, C (GHz): 3.38026, 0.97014, 0.86282
Dipole moment mu (Debye): 1.9444
Isotropic polarizability alpha (Bohr^3): 79.35
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0861
HOMO-LUMO gap (Hartree): 0.33
Electronic spatial extent r2 (Bohr^2): 1424.8653
Zero-point vibrational energy (Hartree): 0.180186
Internal energy at 0 K (Hartree): -424.17805
Internal energy at 298.15 K (Hartree): -424.168475
Enthalpy at 298.15 K (Hartree): -424.16753
Free energy at 298.15 K (Hartree): -424.213401
Heat capacity at 298.15 K (cal/mol K): 35.373
Atomization energy at 0 K (kcal/mol): -1956.7060939081
Atomization energy at 298.15 K (kcal/mol): -1969.36169542
Atomization enthalpy at 298.15 K (kcal/mol): -1981.215967939
Atomization free energy at 298.15 K (kcal/mol): -1816.007280946