Molecule SMILES: CC1CC2CCC2C=C1
Rotational constants A, B, C (GHz): 3.11602, 1.28502, 1.0282
Dipole moment mu (Debye): 0.248
Isotropic polarizability alpha (Bohr^3): 91.39
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2593
Electronic spatial extent r2 (Bohr^2): 1260.2729
Zero-point vibrational energy (Hartree): 0.208378
Internal energy at 0 K (Hartree): -351.168642
Internal energy at 298.15 K (Hartree): -351.16039
Enthalpy at 298.15 K (Hartree): -351.159446
Free energy at 298.15 K (Hartree): -351.201163
Heat capacity at 298.15 K (cal/mol K): 33.493
Atomization energy at 0 K (kcal/mol): -2223.811574848
Atomization energy at 298.15 K (kcal/mol): -2239.0757312731
Atomization enthalpy at 298.15 K (kcal/mol): -2252.116623311
Atomization free energy at 298.15 K (kcal/mol): -2068.4779969881