Molecule SMILES: CCC1(COC1)C1CO1
Rotational constants A, B, C (GHz): 2.36187, 1.39082, 1.06444
Dipole moment mu (Debye): 1.7483
Isotropic polarizability alpha (Bohr^3): 77.49
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.3237
Electronic spatial extent r2 (Bohr^2): 1219.4411
Zero-point vibrational energy (Hartree): 0.181777
Internal energy at 0 K (Hartree): -424.177607
Internal energy at 298.15 K (Hartree): -424.168402
Enthalpy at 298.15 K (Hartree): -424.167458
Free energy at 298.15 K (Hartree): -424.212056
Heat capacity at 298.15 K (cal/mol K): 34.005
Atomization energy at 0 K (kcal/mol): -1956.4281074211
Atomization energy at 298.15 K (kcal/mol): -1969.3158872631
Atomization enthalpy at 298.15 K (kcal/mol): -1981.1707872911
Atomization free energy at 298.15 K (kcal/mol): -1815.163281341