Molecule SMILES: CCC1(CC1)O
Rotational constants A, B, C (GHz): 5.61124, 2.75377, 2.3805
Dipole moment mu (Debye): 1.3751
Isotropic polarizability alpha (Bohr^3): 56.44
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.3242
Electronic spatial extent r2 (Bohr^2): 618.4343
Zero-point vibrational energy (Hartree): 0.141819
Internal energy at 0 K (Hartree): -271.621836
Internal energy at 298.15 K (Hartree): -271.614856
Enthalpy at 298.15 K (Hartree): -271.613912
Free energy at 298.15 K (Hartree): -271.652038
Heat capacity at 298.15 K (cal/mol K): 26.023
Atomization energy at 0 K (kcal/mol): -1456.239428503
Atomization energy at 298.15 K (kcal/mol): -1466.079397132
Atomization enthalpy at 298.15 K (kcal/mol): -1474.971199662
Atomization free energy at 298.15 K (kcal/mol): -1353.317912359