Molecule SMILES: COCC1CC2(CC2)O1
Rotational constants A, B, C (GHz): 5.27416, 0.74156, 0.7337
Dipole moment mu (Debye): 1.2418
Isotropic polarizability alpha (Bohr^3): 80.43
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 1647.2616
Zero-point vibrational energy (Hartree): 0.18079
Internal energy at 0 K (Hartree): -424.179555
Internal energy at 298.15 K (Hartree): -424.170068
Enthalpy at 298.15 K (Hartree): -424.169123
Free energy at 298.15 K (Hartree): -424.214878
Heat capacity at 298.15 K (cal/mol K): 34.606
Atomization energy at 0 K (kcal/mol): -1957.6504949531
Atomization energy at 298.15 K (kcal/mol): -1970.3613172571
Atomization enthalpy at 298.15 K (kcal/mol): -1982.215589776
Atomization free energy at 298.15 K (kcal/mol): -1816.9341117391