Molecule SMILES: CCC1C2C3OC3C12
Rotational constants A, B, C (GHz): 4.46779, 1.53921, 1.3855
Dipole moment mu (Debye): 1.7462
Isotropic polarizability alpha (Bohr^3): 70.56
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0572
HOMO-LUMO gap (Hartree): 0.2852
Electronic spatial extent r2 (Bohr^2): 962.693
Zero-point vibrational energy (Hartree): 0.15314
Internal energy at 0 K (Hartree): -347.717121
Internal energy at 298.15 K (Hartree): -347.709709
Enthalpy at 298.15 K (Hartree): -347.708765
Free energy at 298.15 K (Hartree): -347.749725
Heat capacity at 298.15 K (cal/mol K): 28.536
Atomization energy at 0 K (kcal/mol): -1708.3355216721
Atomization energy at 298.15 K (kcal/mol): -1719.682766919
Atomization enthalpy at 298.15 K (kcal/mol): -1729.759306441
Atomization free energy at 298.15 K (kcal/mol): -1588.6670453361