Molecule SMILES: CC1CC2CC3C2C13O
Rotational constants A, B, C (GHz): 2.18041, 1.9712, 1.44035
Dipole moment mu (Debye): 1.1021
Isotropic polarizability alpha (Bohr^3): 80.48
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.314
Electronic spatial extent r2 (Bohr^2): 1016.952
Zero-point vibrational energy (Hartree): 0.183766
Internal energy at 0 K (Hartree): -387.070477
Internal energy at 298.15 K (Hartree): -387.06246
Enthalpy at 298.15 K (Hartree): -387.061516
Free energy at 298.15 K (Hartree): -387.102338
Heat capacity at 298.15 K (cal/mol K): 32.887
Atomization energy at 0 K (kcal/mol): -2025.878921014
Atomization energy at 298.15 K (kcal/mol): -2039.5128090571
Atomization enthalpy at 298.15 K (kcal/mol): -2051.367709085
Atomization free energy at 298.15 K (kcal/mol): -1883.246125314