Molecule SMILES: O=C1CC2C3CCC1C23
Rotational constants A, B, C (GHz): 2.74664, 1.82802, 1.44895
Dipole moment mu (Debye): 2.8756
Isotropic polarizability alpha (Bohr^3): 76.88
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 957.0577
Zero-point vibrational energy (Hartree): 0.162556
Internal energy at 0 K (Hartree): -385.924303
Internal energy at 298.15 K (Hartree): -385.917466
Enthalpy at 298.15 K (Hartree): -385.916522
Free energy at 298.15 K (Hartree): -385.955567
Heat capacity at 298.15 K (cal/mol K): 28.272
Atomization energy at 0 K (kcal/mol): -1934.4960403621
Atomization energy at 298.15 K (kcal/mol): -1947.093283537
Atomization enthalpy at 298.15 K (kcal/mol): -1957.762191555
Atomization free energy at 298.15 K (kcal/mol): -1804.859583561