Molecule SMILES: CC1=C(CCC1)C
Rotational constants A, B, C (GHz): 3.28125, 2.79398, 1.59124
Dipole moment mu (Debye): 0.1455
Isotropic polarizability alpha (Bohr^3): 74.71
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): 0.0398
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 832.4164
Zero-point vibrational energy (Hartree): 0.171823
Internal energy at 0 K (Hartree): -273.817328
Internal energy at 298.15 K (Hartree): -273.809525
Enthalpy at 298.15 K (Hartree): -273.808581
Free energy at 298.15 K (Hartree): -273.8489
Heat capacity at 298.15 K (cal/mol K): 28.838
Atomization energy at 0 K (kcal/mol): -1811.397599832
Atomization energy at 298.15 K (kcal/mol): -1823.388041804
Atomization enthalpy at 298.15 K (kcal/mol): -1834.05820484
Atomization free energy at 298.15 K (kcal/mol): -1687.093714513