Molecule SMILES: C1C=CC2C=CCC12
Rotational constants A, B, C (GHz): 3.78773, 2.17843, 1.6174
Dipole moment mu (Debye): 0.2069
Isotropic polarizability alpha (Bohr^3): 76.62
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2519
Electronic spatial extent r2 (Bohr^2): 830.7791
Zero-point vibrational energy (Hartree): 0.157084
Internal energy at 0 K (Hartree): -310.694109
Internal energy at 298.15 K (Hartree): -310.687685
Enthalpy at 298.15 K (Hartree): -310.686741
Free energy at 298.15 K (Hartree): -310.725093
Heat capacity at 298.15 K (cal/mol K): 25.716
Atomization energy at 0 K (kcal/mol): -1830.5711373271
Atomization energy at 298.15 K (kcal/mol): -1842.538988975
Atomization enthalpy at 298.15 K (kcal/mol): -1852.615528497
Atomization free energy at 298.15 K (kcal/mol): -1710.1421200831