Molecule SMILES: CCC1CC=C(C)C1
Rotational constants A, B, C (GHz): 5.26986, 1.10877, 0.96122
Dipole moment mu (Debye): 0.254
Isotropic polarizability alpha (Bohr^3): 84.6
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.036
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 1294.3063
Zero-point vibrational energy (Hartree): 0.200533
Internal energy at 0 K (Hartree): -313.10072
Internal energy at 298.15 K (Hartree): -313.091849
Enthalpy at 298.15 K (Hartree): -313.090904
Free energy at 298.15 K (Hartree): -313.134046
Heat capacity at 298.15 K (cal/mol K): 33.382
Atomization energy at 0 K (kcal/mol): -2085.0379594981
Atomization energy at 298.15 K (kcal/mol): -2099.0245075991
Atomization enthalpy at 298.15 K (kcal/mol): -2111.472403632
Atomization free energy at 298.15 K (kcal/mol): -1939.3366447881