Molecule SMILES: CCC1C2CC2C=C1C
Rotational constants A, B, C (GHz): 2.0629, 1.61207, 1.01206
Dipole moment mu (Debye): 0.2578
Isotropic polarizability alpha (Bohr^3): 91.39
HOMO energy (Hartree): -0.2152
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.244
Electronic spatial extent r2 (Bohr^2): 1274.2835
Zero-point vibrational energy (Hartree): 0.206209
Internal energy at 0 K (Hartree): -351.166583
Internal energy at 298.15 K (Hartree): -351.157412
Enthalpy at 298.15 K (Hartree): -351.156468
Free energy at 298.15 K (Hartree): -351.200248
Heat capacity at 298.15 K (cal/mol K): 35.741
Atomization energy at 0 K (kcal/mol): -2222.519533817
Atomization energy at 298.15 K (kcal/mol): -2237.2070094711
Atomization enthalpy at 298.15 K (kcal/mol): -2250.247901509
Atomization free energy at 298.15 K (kcal/mol): -2067.903826253