Molecule SMILES: CC12CC1CCCC=C2
Rotational constants A, B, C (GHz): 2.49699, 1.51235, 1.11369
Dipole moment mu (Debye): 0.3904
Isotropic polarizability alpha (Bohr^3): 92.15
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 1204.4002
Zero-point vibrational energy (Hartree): 0.208074
Internal energy at 0 K (Hartree): -351.161906
Internal energy at 298.15 K (Hartree): -351.153371
Enthalpy at 298.15 K (Hartree): -351.152427
Free energy at 298.15 K (Hartree): -351.194608
Heat capacity at 298.15 K (cal/mol K): 34.54
Atomization energy at 0 K (kcal/mol): -2219.584674224
Atomization energy at 298.15 K (kcal/mol): -2234.6712456021
Atomization enthalpy at 298.15 K (kcal/mol): -2247.71213764
Atomization free energy at 298.15 K (kcal/mol): -2064.3646754931