Molecule SMILES: CCC1CC=CC1CC
Rotational constants A, B, C (GHz): 2.28698, 1.16536, 0.84366
Dipole moment mu (Debye): 0.1739
Isotropic polarizability alpha (Bohr^3): 94.13
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.261
Electronic spatial extent r2 (Bohr^2): 1497.4279
Zero-point vibrational energy (Hartree): 0.229537
Internal energy at 0 K (Hartree): -352.378826
Internal energy at 298.15 K (Hartree): -352.368853
Enthalpy at 298.15 K (Hartree): -352.367908
Free energy at 298.15 K (Hartree): -352.413653
Heat capacity at 298.15 K (cal/mol K): 37.95
Atomization energy at 0 K (kcal/mol): -2355.36130659
Atomization energy at 298.15 K (kcal/mol): -2371.3226255141
Atomization enthalpy at 298.15 K (kcal/mol): -2385.548882053
Atomization free energy at 298.15 K (kcal/mol): -2188.1038027121