Molecule SMILES: CC1CC11CCC1O
Rotational constants A, B, C (GHz): 2.99036, 1.66321, 1.43054
Dipole moment mu (Debye): 1.5003
Isotropic polarizability alpha (Bohr^3): 75.29
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3271
Electronic spatial extent r2 (Bohr^2): 994.5815
Zero-point vibrational energy (Hartree): 0.176601
Internal energy at 0 K (Hartree): -348.9829
Internal energy at 298.15 K (Hartree): -348.974502
Enthalpy at 298.15 K (Hartree): -348.973557
Free energy at 298.15 K (Hartree): -349.015406
Heat capacity at 298.15 K (cal/mol K): 32.262
Atomization energy at 0 K (kcal/mol): -1874.771616269
Atomization energy at 298.15 K (kcal/mol): -1887.27724313
Atomization enthalpy at 298.15 K (kcal/mol): -1898.539147153
Atomization free energy at 298.15 K (kcal/mol): -1741.670682279