Molecule SMILES: COC1CCCC11CO1
Rotational constants A, B, C (GHz): 2.18342, 1.55572, 1.02064
Dipole moment mu (Debye): 1.9429
Isotropic polarizability alpha (Bohr^3): 78.65
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0671
HOMO-LUMO gap (Hartree): 0.3118
Electronic spatial extent r2 (Bohr^2): 1229.2876
Zero-point vibrational energy (Hartree): 0.182346
Internal energy at 0 K (Hartree): -424.209484
Internal energy at 298.15 K (Hartree): -424.200539
Enthalpy at 298.15 K (Hartree): -424.199594
Free energy at 298.15 K (Hartree): -424.243757
Heat capacity at 298.15 K (cal/mol K): 33.588
Atomization energy at 0 K (kcal/mol): -1976.431211814
Atomization energy at 298.15 K (kcal/mol): -1989.482143996
Atomization enthalpy at 298.15 K (kcal/mol): -2001.336416515
Atomization free energy at 298.15 K (kcal/mol): -1835.05594415