Molecule SMILES: C1OC23CC(C2)CC13
Rotational constants A, B, C (GHz): 3.80424, 2.30049, 1.94116
Dipole moment mu (Debye): 1.8627
Isotropic polarizability alpha (Bohr^3): 70.85
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.083
HOMO-LUMO gap (Hartree): 0.3242
Electronic spatial extent r2 (Bohr^2): 761.1835
Zero-point vibrational energy (Hartree): 0.157054
Internal energy at 0 K (Hartree): -347.73977
Internal energy at 298.15 K (Hartree): -347.73395
Enthalpy at 298.15 K (Hartree): -347.733005
Free energy at 298.15 K (Hartree): -347.769239
Heat capacity at 298.15 K (cal/mol K): 25.101
Atomization energy at 0 K (kcal/mol): -1722.5479730131
Atomization energy at 298.15 K (kcal/mol): -1734.894212588
Atomization enthalpy at 298.15 K (kcal/mol): -1744.970124601
Atomization free energy at 298.15 K (kcal/mol): -1600.912255962