Molecule SMILES: CC12C=C3CC4C1C2C34
Rotational constants A, B, C (GHz): 3.64189, 1.76791, 1.55211
Dipole moment mu (Debye): 1.3681
Isotropic polarizability alpha (Bohr^3): 84.72
HOMO energy (Hartree): -0.1922
LUMO energy (Hartree): -0.0154
HOMO-LUMO gap (Hartree): 0.1767
Electronic spatial extent r2 (Bohr^2): 924.1511
Zero-point vibrational energy (Hartree): 0.160473
Internal energy at 0 K (Hartree): -348.657952
Internal energy at 298.15 K (Hartree): -348.65124
Enthalpy at 298.15 K (Hartree): -348.650296
Free energy at 298.15 K (Hartree): -348.688388
Heat capacity at 298.15 K (cal/mol K): 29.015
Atomization energy at 0 K (kcal/mol): -1904.0342434661
Atomization energy at 298.15 K (kcal/mol): -1916.710552775
Atomization enthalpy at 298.15 K (kcal/mol): -1927.379460793
Atomization free energy at 298.15 K (kcal/mol): -1774.134232885