Molecule SMILES: CCC1CC2CCC=C12
Rotational constants A, B, C (GHz): 3.83081, 1.01101, 0.87414
Dipole moment mu (Debye): 0.394
Isotropic polarizability alpha (Bohr^3): 93.03
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2467
Electronic spatial extent r2 (Bohr^2): 1433.8117
Zero-point vibrational energy (Hartree): 0.207106
Internal energy at 0 K (Hartree): -351.150202
Internal energy at 298.15 K (Hartree): -351.141405
Enthalpy at 298.15 K (Hartree): -351.140461
Free energy at 298.15 K (Hartree): -351.183795
Heat capacity at 298.15 K (cal/mol K): 34.259
Atomization energy at 0 K (kcal/mol): -2212.240308888
Atomization energy at 298.15 K (kcal/mol): -2227.1624729081
Atomization enthalpy at 298.15 K (kcal/mol): -2240.203364946
Atomization free energy at 298.15 K (kcal/mol): -2057.579420676