Molecule SMILES: CCC1(C)CC(C)C1O
Rotational constants A, B, C (GHz): 2.11797, 1.20021, 1.14482
Dipole moment mu (Debye): 1.3986
Isotropic polarizability alpha (Bohr^3): 88.11
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0644
HOMO-LUMO gap (Hartree): 0.3095
Electronic spatial extent r2 (Bohr^2): 1328.9511
Zero-point vibrational energy (Hartree): 0.227172
Internal energy at 0 K (Hartree): -389.491185
Internal energy at 298.15 K (Hartree): -389.480404
Enthalpy at 298.15 K (Hartree): -389.47946
Free energy at 298.15 K (Hartree): -389.526277
Heat capacity at 298.15 K (cal/mol K): 41.041
Atomization energy at 0 K (kcal/mol): -2289.191737558
Atomization energy at 298.15 K (kcal/mol): -2304.6454017011
Atomization enthalpy at 298.15 K (kcal/mol): -2318.872285749
Atomization free energy at 298.15 K (kcal/mol): -2121.8444998931