Molecule SMILES: CC12C3CC1CCC2C3
Rotational constants A, B, C (GHz): 2.09493, 1.80778, 1.7405
Dipole moment mu (Debye): 0.2285
Isotropic polarizability alpha (Bohr^3): 87.57
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3336
Electronic spatial extent r2 (Bohr^2): 1023.9782
Zero-point vibrational energy (Hartree): 0.208494
Internal energy at 0 K (Hartree): -351.155192
Internal energy at 298.15 K (Hartree): -351.147318
Enthalpy at 298.15 K (Hartree): -351.146374
Free energy at 298.15 K (Hartree): -351.187163
Heat capacity at 298.15 K (cal/mol K): 32.489
Atomization energy at 0 K (kcal/mol): -2215.371578798
Atomization energy at 298.15 K (kcal/mol): -2230.8729336251
Atomization enthalpy at 298.15 K (kcal/mol): -2243.913825663
Atomization free energy at 298.15 K (kcal/mol): -2059.6928709881