Molecule SMILES: CC1CC11CCC=C1
Rotational constants A, B, C (GHz): 4.09601, 1.52847, 1.33995
Dipole moment mu (Debye): 0.205
Isotropic polarizability alpha (Bohr^3): 81.89
HOMO energy (Hartree): -0.2148
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 1011.6172
Zero-point vibrational energy (Hartree): 0.177965
Internal energy at 0 K (Hartree): -311.875491
Internal energy at 298.15 K (Hartree): -311.867617
Enthalpy at 298.15 K (Hartree): -311.866672
Free energy at 298.15 K (Hartree): -311.907717
Heat capacity at 298.15 K (cal/mol K): 30.472
Atomization energy at 0 K (kcal/mol): -1944.047354851
Atomization energy at 298.15 K (kcal/mol): -1956.8824239371
Atomization enthalpy at 298.15 K (kcal/mol): -1968.14432796
Atomization free energy at 298.15 K (kcal/mol): -1811.026742013