Molecule SMILES: CCC1(C)CCC1OC
Rotational constants A, B, C (GHz): 2.37215, 1.09432, 1.00743
Dipole moment mu (Debye): 0.9213
Isotropic polarizability alpha (Bohr^3): 89.48
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0845
HOMO-LUMO gap (Hartree): 0.3267
Electronic spatial extent r2 (Bohr^2): 1416.4995
Zero-point vibrational energy (Hartree): 0.227073
Internal energy at 0 K (Hartree): -389.481473
Internal energy at 298.15 K (Hartree): -389.47073
Enthalpy at 298.15 K (Hartree): -389.469786
Free energy at 298.15 K (Hartree): -389.516924
Heat capacity at 298.15 K (cal/mol K): 39.992
Atomization energy at 0 K (kcal/mol): -2283.0973701501
Atomization energy at 298.15 K (kcal/mol): -2298.5748796351
Atomization enthalpy at 298.15 K (kcal/mol): -2312.801763683
Atomization free energy at 298.15 K (kcal/mol): -2115.9754082161