Molecule SMILES: CCC1(C)OC2CC12O
Rotational constants A, B, C (GHz): 2.58106, 1.35084, 1.21066
Dipole moment mu (Debye): 2.0855
Isotropic polarizability alpha (Bohr^3): 78.08
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.2974
Electronic spatial extent r2 (Bohr^2): 1166.2489
Zero-point vibrational energy (Hartree): 0.1799
Internal energy at 0 K (Hartree): -424.18815
Internal energy at 298.15 K (Hartree): -424.178582
Enthalpy at 298.15 K (Hartree): -424.177638
Free energy at 298.15 K (Hartree): -424.22186
Heat capacity at 298.15 K (cal/mol K): 36.887
Atomization energy at 0 K (kcal/mol): -1963.0439348081
Atomization energy at 298.15 K (kcal/mol): -1975.703928883
Atomization enthalpy at 298.15 K (kcal/mol): -1987.558828911
Atomization free energy at 298.15 K (kcal/mol): -1821.315379577