Molecule SMILES: C1C2CC=CC1C=C2
Rotational constants A, B, C (GHz): 3.09294, 2.67868, 2.13012
Dipole moment mu (Debye): 0.183
Isotropic polarizability alpha (Bohr^3): 75.37
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): 0.0113
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 743.915
Zero-point vibrational energy (Hartree): 0.157848
Internal energy at 0 K (Hartree): -310.684964
Internal energy at 298.15 K (Hartree): -310.679046
Enthalpy at 298.15 K (Hartree): -310.678102
Free energy at 298.15 K (Hartree): -310.714439
Heat capacity at 298.15 K (cal/mol K): 25.426
Atomization energy at 0 K (kcal/mol): -1824.832567522
Atomization energy at 298.15 K (kcal/mol): -1837.1179387241
Atomization enthalpy at 298.15 K (kcal/mol): -1847.194478246
Atomization free energy at 298.15 K (kcal/mol): -1703.4566391971