Molecule SMILES: CC1(CCCCOC1)C
Rotational constants A, B, C (GHz): 2.41519, 1.34429, 1.1262
Dipole moment mu (Debye): 1.154
Isotropic polarizability alpha (Bohr^3): 88.2
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.3158
Electronic spatial extent r2 (Bohr^2): 1260.2268
Zero-point vibrational energy (Hartree): 0.230175
Internal energy at 0 K (Hartree): -389.504072
Internal energy at 298.15 K (Hartree): -389.494495
Enthalpy at 298.15 K (Hartree): -389.493551
Free energy at 298.15 K (Hartree): -389.538007
Heat capacity at 298.15 K (cal/mol K): 37.699
Atomization energy at 0 K (kcal/mol): -2297.2784460411
Atomization energy at 298.15 K (kcal/mol): -2313.4876310201
Atomization enthalpy at 298.15 K (kcal/mol): -2327.714515068
Atomization free energy at 298.15 K (kcal/mol): -2129.2051804631