Molecule SMILES: CCC1(CC1)CO
Rotational constants A, B, C (GHz): 2.74063, 2.56635, 1.65444
Dipole moment mu (Debye): 1.2836
Isotropic polarizability alpha (Bohr^3): 67.36
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.3339
Electronic spatial extent r2 (Bohr^2): 843.7051
Zero-point vibrational energy (Hartree): 0.170653
Internal energy at 0 K (Hartree): -310.905485
Internal energy at 298.15 K (Hartree): -310.897107
Enthalpy at 298.15 K (Hartree): -310.896162
Free energy at 298.15 K (Hartree): -310.938066
Heat capacity at 298.15 K (cal/mol K): 30.712
Atomization energy at 0 K (kcal/mol): -1730.041057982
Atomization energy at 298.15 K (kcal/mol): -1741.6700547701
Atomization enthalpy at 298.15 K (kcal/mol): -1752.339590297
Atomization free energy at 298.15 K (kcal/mol): -1606.114305572