Molecule SMILES: CCC1(C)CC(CO)O1
Rotational constants A, B, C (GHz): 2.53087, 1.07874, 0.92451
Dipole moment mu (Debye): 2.6264
Isotropic polarizability alpha (Bohr^3): 81.82
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.3143
Electronic spatial extent r2 (Bohr^2): 1408.579
Zero-point vibrational energy (Hartree): 0.20401
Internal energy at 0 K (Hartree): -425.421928
Internal energy at 298.15 K (Hartree): -425.411654
Enthalpy at 298.15 K (Hartree): -425.410709
Free energy at 298.15 K (Hartree): -425.457417
Heat capacity at 298.15 K (cal/mol K): 38.334
Atomization energy at 0 K (kcal/mol): -2109.3991138961
Atomization energy at 298.15 K (kcal/mol): -2123.3931921051
Atomization enthalpy at 298.15 K (kcal/mol): -2136.433456634
Atomization free energy at 298.15 K (kcal/mol): -1955.4159354041