Molecule SMILES: CC1(CCC1)OC
Rotational constants A, B, C (GHz): 4.36195, 2.03343, 1.88797
Dipole moment mu (Debye): 1.0526
Isotropic polarizability alpha (Bohr^3): 67.28
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0837
HOMO-LUMO gap (Hartree): 0.3257
Electronic spatial extent r2 (Bohr^2): 798.1851
Zero-point vibrational energy (Hartree): 0.170559
Internal energy at 0 K (Hartree): -310.904813
Internal energy at 298.15 K (Hartree): -310.896912
Enthalpy at 298.15 K (Hartree): -310.895968
Free energy at 298.15 K (Hartree): -310.936373
Heat capacity at 298.15 K (cal/mol K): 29.589
Atomization energy at 0 K (kcal/mol): -1729.619371934
Atomization energy at 298.15 K (kcal/mol): -1741.547690515
Atomization enthalpy at 298.15 K (kcal/mol): -1752.217853551
Atomization free energy at 298.15 K (kcal/mol): -1605.051932835