Molecule SMILES: O=C1C2CC3CC1C23
Rotational constants A, B, C (GHz): 3.76142, 2.29955, 1.88609
Dipole moment mu (Debye): 3.1605
Isotropic polarizability alpha (Bohr^3): 67.63
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0148
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 746.5749
Zero-point vibrational energy (Hartree): 0.132477
Internal energy at 0 K (Hartree): -346.580731
Internal energy at 298.15 K (Hartree): -346.574775
Enthalpy at 298.15 K (Hartree): -346.573831
Free energy at 298.15 K (Hartree): -346.610641
Heat capacity at 298.15 K (cal/mol K): 24.152
Atomization energy at 0 K (kcal/mol): -1623.0921890761
Atomization energy at 298.15 K (kcal/mol): -1633.5759819391
Atomization enthalpy at 298.15 K (kcal/mol): -1642.466529451
Atomization free energy at 298.15 K (kcal/mol): -1515.104165266