Molecule SMILES: CCCC1C2C3OC2C13
Rotational constants A, B, C (GHz): 5.47639, 0.80064, 0.79417
Dipole moment mu (Debye): 2.0561
Isotropic polarizability alpha (Bohr^3): 82.34
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.3055
Electronic spatial extent r2 (Bohr^2): 1534.8585
Zero-point vibrational energy (Hartree): 0.181914
Internal energy at 0 K (Hartree): -386.997544
Internal energy at 298.15 K (Hartree): -386.989143
Enthalpy at 298.15 K (Hartree): -386.988198
Free energy at 298.15 K (Hartree): -387.031181
Heat capacity at 298.15 K (cal/mol K): 32.276
Atomization energy at 0 K (kcal/mol): -1980.1128071171
Atomization energy at 298.15 K (kcal/mol): -1993.5057317041
Atomization enthalpy at 298.15 K (kcal/mol): -2005.360004223
Atomization free energy at 298.15 K (kcal/mol): -1838.5944674011