Molecule SMILES: CC1C2C3CCC2C13
Rotational constants A, B, C (GHz): 5.093, 1.70275, 1.54245
Dipole moment mu (Debye): 0.0319
Isotropic polarizability alpha (Bohr^3): 78.75
HOMO energy (Hartree): -0.2821
LUMO energy (Hartree): 0.1043
HOMO-LUMO gap (Hartree): 0.3864
Electronic spatial extent r2 (Bohr^2): 910.2253
Zero-point vibrational energy (Hartree): 0.179923
Internal energy at 0 K (Hartree): -311.840542
Internal energy at 298.15 K (Hartree): -311.833894
Enthalpy at 298.15 K (Hartree): -311.83295
Free energy at 298.15 K (Hartree): -311.870883
Heat capacity at 298.15 K (cal/mol K): 27.506
Atomization energy at 0 K (kcal/mol): -1922.1165428101
Atomization energy at 298.15 K (kcal/mol): -1935.72093793
Atomization enthalpy at 298.15 K (kcal/mol): -1946.983469462
Atomization free energy at 298.15 K (kcal/mol): -1787.913075507