Molecule SMILES: CC12C=CC3C1CC23
Rotational constants A, B, C (GHz): 3.17372, 2.86127, 1.84798
Dipole moment mu (Debye): 0.1326
Isotropic polarizability alpha (Bohr^3): 75.67
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 771.0793
Zero-point vibrational energy (Hartree): 0.155182
Internal energy at 0 K (Hartree): -310.61619
Internal energy at 298.15 K (Hartree): -310.60986
Enthalpy at 298.15 K (Hartree): -310.608916
Free energy at 298.15 K (Hartree): -310.646012
Heat capacity at 298.15 K (cal/mol K): 26.822
Atomization energy at 0 K (kcal/mol): -1781.676263556
Atomization energy at 298.15 K (kcal/mol): -1793.7031010501
Atomization enthalpy at 298.15 K (kcal/mol): -1803.779640572
Atomization free energy at 298.15 K (kcal/mol): -1660.518080854