Molecule SMILES: CCC1C2C3OC2C13
Rotational constants A, B, C (GHz): 6.12773, 1.32453, 1.30711
Dipole moment mu (Debye): 2.0316
Isotropic polarizability alpha (Bohr^3): 71.03
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 1000.7539
Zero-point vibrational energy (Hartree): 0.153576
Internal energy at 0 K (Hartree): -347.70901
Internal energy at 298.15 K (Hartree): -347.70197
Enthalpy at 298.15 K (Hartree): -347.701026
Free energy at 298.15 K (Hartree): -347.740393
Heat capacity at 298.15 K (cal/mol K): 27.387
Atomization energy at 0 K (kcal/mol): -1703.245796173
Atomization energy at 298.15 K (kcal/mol): -1714.8264747681
Atomization enthalpy at 298.15 K (kcal/mol): -1724.90301429
Atomization free energy at 298.15 K (kcal/mol): -1582.811131348