Molecule SMILES: CCC12CCC1C=CC2
Rotational constants A, B, C (GHz): 2.54764, 1.48926, 1.16451
Dipole moment mu (Debye): 0.1433
Isotropic polarizability alpha (Bohr^3): 89.71
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 1181.8441
Zero-point vibrational energy (Hartree): 0.207189
Internal energy at 0 K (Hartree): -351.166429
Internal energy at 298.15 K (Hartree): -351.157841
Enthalpy at 298.15 K (Hartree): -351.156897
Free energy at 298.15 K (Hartree): -351.199346
Heat capacity at 298.15 K (cal/mol K): 34.236
Atomization energy at 0 K (kcal/mol): -2222.422897431
Atomization energy at 298.15 K (kcal/mol): -2237.4762108321
Atomization enthalpy at 298.15 K (kcal/mol): -2250.51710287
Atomization free energy at 298.15 K (kcal/mol): -2067.3378131351