Molecule SMILES: CCC1(CC1)OC
Rotational constants A, B, C (GHz): 2.95335, 2.59702, 1.72882
Dipole moment mu (Debye): 1.0756
Isotropic polarizability alpha (Bohr^3): 67.36
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0848
HOMO-LUMO gap (Hartree): 0.3303
Electronic spatial extent r2 (Bohr^2): 826.4594
Zero-point vibrational energy (Hartree): 0.169954
Internal energy at 0 K (Hartree): -310.899911
Internal energy at 298.15 K (Hartree): -310.891559
Enthalpy at 298.15 K (Hartree): -310.890614
Free energy at 298.15 K (Hartree): -310.932271
Heat capacity at 298.15 K (cal/mol K): 30.512
Atomization energy at 0 K (kcal/mol): -1726.543322816
Atomization energy at 298.15 K (kcal/mol): -1738.188634838
Atomization enthalpy at 298.15 K (kcal/mol): -1748.858170365
Atomization free energy at 298.15 K (kcal/mol): -1602.4778909171