Molecule SMILES: CCC1(COC1)C
Rotational constants A, B, C (GHz): 4.07415, 1.99197, 1.77462
Dipole moment mu (Debye): 1.9318
Isotropic polarizability alpha (Bohr^3): 66.66
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0714
HOMO-LUMO gap (Hartree): 0.3135
Electronic spatial extent r2 (Bohr^2): 822.1934
Zero-point vibrational energy (Hartree): 0.170864
Internal energy at 0 K (Hartree): -310.904927
Internal energy at 298.15 K (Hartree): -310.896872
Enthalpy at 298.15 K (Hartree): -310.895928
Free energy at 298.15 K (Hartree): -310.937529
Heat capacity at 298.15 K (cal/mol K): 29.208
Atomization energy at 0 K (kcal/mol): -1729.69090796
Atomization energy at 298.15 K (kcal/mol): -1741.522590155
Atomization enthalpy at 298.15 K (kcal/mol): -1752.192753191
Atomization free energy at 298.15 K (kcal/mol): -1605.777333239