Molecule SMILES: CCC1(O)CC2CC12O
Rotational constants A, B, C (GHz): 2.57946, 1.32979, 1.20221
Dipole moment mu (Debye): 2.2281
Isotropic polarizability alpha (Bohr^3): 78.06
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): 0.0595
HOMO-LUMO gap (Hartree): 0.2822
Electronic spatial extent r2 (Bohr^2): 1170.8291
Zero-point vibrational energy (Hartree): 0.180621
Internal energy at 0 K (Hartree): -424.198881
Internal energy at 298.15 K (Hartree): -424.189384
Enthalpy at 298.15 K (Hartree): -424.188439
Free energy at 298.15 K (Hartree): -424.232577
Heat capacity at 298.15 K (cal/mol K): 36.861
Atomization energy at 0 K (kcal/mol): -1969.777733887
Atomization energy at 298.15 K (kcal/mol): -1982.4822811011
Atomization enthalpy at 298.15 K (kcal/mol): -1994.33655362
Atomization free energy at 298.15 K (kcal/mol): -1828.04039353