Molecule SMILES: C1C2C3C1C1C=C3CC21
Rotational constants A, B, C (GHz): 3.34867, 2.16699, 1.91163
Dipole moment mu (Debye): 1.2259
Isotropic polarizability alpha (Bohr^3): 83.3
HOMO energy (Hartree): -0.1873
LUMO energy (Hartree): -0.0664
HOMO-LUMO gap (Hartree): 0.1208
Electronic spatial extent r2 (Bohr^2): 813.2654
Zero-point vibrational energy (Hartree): 0.162602
Internal energy at 0 K (Hartree): -348.627009
Internal energy at 298.15 K (Hartree): -348.621268
Enthalpy at 298.15 K (Hartree): -348.620324
Free energy at 298.15 K (Hartree): -348.656463
Heat capacity at 298.15 K (cal/mol K): 26.359
Atomization energy at 0 K (kcal/mol): -1884.617232479
Atomization energy at 298.15 K (kcal/mol): -1897.9028530271
Atomization enthalpy at 298.15 K (kcal/mol): -1908.571761045
Atomization free energy at 298.15 K (kcal/mol): -1754.10100806