Molecule SMILES: C1C2C1C1CCC2O1
Rotational constants A, B, C (GHz): 3.38195, 2.40581, 2.37893
Dipole moment mu (Debye): 1.4027
Isotropic polarizability alpha (Bohr^3): 68.46
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.3277
Electronic spatial extent r2 (Bohr^2): 721.6692
Zero-point vibrational energy (Hartree): 0.158111
Internal energy at 0 K (Hartree): -347.792647
Internal energy at 298.15 K (Hartree): -347.787026
Enthalpy at 298.15 K (Hartree): -347.786082
Free energy at 298.15 K (Hartree): -347.821911
Heat capacity at 298.15 K (cal/mol K): 24.596
Atomization energy at 0 K (kcal/mol): -1755.728766406
Atomization energy at 298.15 K (kcal/mol): -1768.1998802721
Atomization enthalpy at 298.15 K (kcal/mol): -1778.276419794
Atomization free energy at 298.15 K (kcal/mol): -1633.9644100101