Molecule SMILES: COCC1(CCC1)CO
Rotational constants A, B, C (GHz): 2.42215, 1.14396, 0.94402
Dipole moment mu (Debye): 2.8649
Isotropic polarizability alpha (Bohr^3): 82.58
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.32
Electronic spatial extent r2 (Bohr^2): 1382.2317
Zero-point vibrational energy (Hartree): 0.20505
Internal energy at 0 K (Hartree): -425.403102
Internal energy at 298.15 K (Hartree): -425.393027
Enthalpy at 298.15 K (Hartree): -425.392083
Free energy at 298.15 K (Hartree): -425.438332
Heat capacity at 298.15 K (cal/mol K): 37.154
Atomization energy at 0 K (kcal/mol): -2097.585629462
Atomization energy at 298.15 K (kcal/mol): -2111.704581962
Atomization enthalpy at 298.15 K (kcal/mol): -2124.745474
Atomization free energy at 298.15 K (kcal/mol): -1943.439926139