Molecule SMILES: COC1CC11CCCC1
Rotational constants A, B, C (GHz): 2.66866, 1.20187, 1.0267
Dipole moment mu (Debye): 1.1429
Isotropic polarizability alpha (Bohr^3): 85.95
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.3058
Electronic spatial extent r2 (Bohr^2): 1300.7632
Zero-point vibrational energy (Hartree): 0.206394
Internal energy at 0 K (Hartree): -388.282567
Internal energy at 298.15 K (Hartree): -388.273367
Enthalpy at 298.15 K (Hartree): -388.272423
Free energy at 298.15 K (Hartree): -388.316979
Heat capacity at 298.15 K (cal/mol K): 35.049
Atomization energy at 0 K (kcal/mol): -2158.62468491
Atomization energy at 298.15 K (kcal/mol): -2173.2933352941
Atomization enthalpy at 298.15 K (kcal/mol): -2186.334227332
Atomization free energy at 298.15 K (kcal/mol): -2004.221702897