Molecule SMILES: C1CC(C1)CCO
Rotational constants A, B, C (GHz): 7.66503, 1.19472, 1.10233
Dipole moment mu (Debye): 1.3777
Isotropic polarizability alpha (Bohr^3): 67.82
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): 0.0808
HOMO-LUMO gap (Hartree): 0.3423
Electronic spatial extent r2 (Bohr^2): 1088.3004
Zero-point vibrational energy (Hartree): 0.171885
Internal energy at 0 K (Hartree): -310.904631
Internal energy at 298.15 K (Hartree): -310.896679
Enthalpy at 298.15 K (Hartree): -310.895734
Free energy at 298.15 K (Hartree): -310.937138
Heat capacity at 298.15 K (cal/mol K): 28.752
Atomization energy at 0 K (kcal/mol): -1729.505165296
Atomization energy at 298.15 K (kcal/mol): -1741.401480918
Atomization enthalpy at 298.15 K (kcal/mol): -1752.071016445
Atomization free energy at 298.15 K (kcal/mol): -1605.53197722