Molecule SMILES: CC1=C2CC3C(C1)C23
Rotational constants A, B, C (GHz): 3.72075, 2.35054, 1.75662
Dipole moment mu (Debye): 0.802
Isotropic polarizability alpha (Bohr^3): 79.28
HOMO energy (Hartree): -0.1974
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.1738
Electronic spatial extent r2 (Bohr^2): 801.7687
Zero-point vibrational energy (Hartree): 0.154339
Internal energy at 0 K (Hartree): -310.574624
Internal energy at 298.15 K (Hartree): -310.56793
Enthalpy at 298.15 K (Hartree): -310.566986
Free energy at 298.15 K (Hartree): -310.605019
Heat capacity at 298.15 K (cal/mol K): 27.19
Atomization energy at 0 K (kcal/mol): -1755.593224462
Atomization energy at 298.15 K (kcal/mol): -1767.39164868
Atomization enthalpy at 298.15 K (kcal/mol): -1777.468188202
Atomization free energy at 298.15 K (kcal/mol): -1634.7946044171