Molecule SMILES: C1C2C3C4CC2C1C34
Rotational constants A, B, C (GHz): 3.90224, 2.71516, 2.41439
Dipole moment mu (Debye): 0.0648
Isotropic polarizability alpha (Bohr^3): 73.14
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.1018
HOMO-LUMO gap (Hartree): 0.3559
Electronic spatial extent r2 (Bohr^2): 682.1979
Zero-point vibrational energy (Hartree): 0.158803
Internal energy at 0 K (Hartree): -310.658685
Internal energy at 298.15 K (Hartree): -310.653613
Enthalpy at 298.15 K (Hartree): -310.652669
Free energy at 298.15 K (Hartree): -310.687383
Heat capacity at 298.15 K (cal/mol K): 23.03
Atomization energy at 0 K (kcal/mol): -1808.342258511
Atomization energy at 298.15 K (kcal/mol): -1821.1585023271
Atomization enthalpy at 298.15 K (kcal/mol): -1831.235041849
Atomization free energy at 298.15 K (kcal/mol): -1686.4787556931