Molecule SMILES: CC1COC2CCCC12
Rotational constants A, B, C (GHz): 2.55358, 1.55755, 1.11788
Dipole moment mu (Debye): 1.5515
Isotropic polarizability alpha (Bohr^3): 83.99
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.313
Electronic spatial extent r2 (Bohr^2): 1177.4218
Zero-point vibrational energy (Hartree): 0.209014
Internal energy at 0 K (Hartree): -388.320797
Internal energy at 298.15 K (Hartree): -388.312552
Enthalpy at 298.15 K (Hartree): -388.311608
Free energy at 298.15 K (Hartree): -388.353624
Heat capacity at 298.15 K (cal/mol K): 32.863
Atomization energy at 0 K (kcal/mol): -2182.6143539801
Atomization energy at 298.15 K (kcal/mol): -2197.882275459
Atomization enthalpy at 298.15 K (kcal/mol): -2210.923167497
Atomization free energy at 298.15 K (kcal/mol): -2027.216770202