Molecule SMILES: CCC1(COC1)CCO
Rotational constants A, B, C (GHz): 2.59798, 1.00191, 0.8245
Dipole moment mu (Debye): 0.5453
Isotropic polarizability alpha (Bohr^3): 81.42
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0714
HOMO-LUMO gap (Hartree): 0.3164
Electronic spatial extent r2 (Bohr^2): 1489.9757
Zero-point vibrational energy (Hartree): 0.204405
Internal energy at 0 K (Hartree): -425.396944
Internal energy at 298.15 K (Hartree): -425.38644
Enthalpy at 298.15 K (Hartree): -425.385496
Free energy at 298.15 K (Hartree): -425.433513
Heat capacity at 298.15 K (cal/mol K): 37.784
Atomization energy at 0 K (kcal/mol): -2093.7214290401
Atomization energy at 298.15 K (kcal/mol): -2107.5711801791
Atomization enthalpy at 298.15 K (kcal/mol): -2120.612072217
Atomization free energy at 298.15 K (kcal/mol): -1940.4159602681