Molecule SMILES: CC1(CCCCCC1)O
Rotational constants A, B, C (GHz): 2.29873, 1.42299, 1.13047
Dipole moment mu (Debye): 1.2244
Isotropic polarizability alpha (Bohr^3): 87.88
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.0593
HOMO-LUMO gap (Hartree): 0.317
Electronic spatial extent r2 (Bohr^2): 1247.0131
Zero-point vibrational energy (Hartree): 0.230304
Internal energy at 0 K (Hartree): -389.514466
Internal energy at 298.15 K (Hartree): -389.504842
Enthalpy at 298.15 K (Hartree): -389.503898
Free energy at 298.15 K (Hartree): -389.548106
Heat capacity at 298.15 K (cal/mol K): 38.302
Atomization energy at 0 K (kcal/mol): -2303.8007745871
Atomization energy at 298.15 K (kcal/mol): -2319.980466643
Atomization enthalpy at 298.15 K (kcal/mol): -2334.207350691
Atomization free energy at 298.15 K (kcal/mol): -2135.542393854