Molecule SMILES: CC1C2C3CCC2C13O
Rotational constants A, B, C (GHz): 2.85582, 1.53252, 1.34359
Dipole moment mu (Debye): 1.3032
Isotropic polarizability alpha (Bohr^3): 82.07
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.3259
Electronic spatial extent r2 (Bohr^2): 1070.36
Zero-point vibrational energy (Hartree): 0.183812
Internal energy at 0 K (Hartree): -387.064717
Internal energy at 298.15 K (Hartree): -387.056625
Enthalpy at 298.15 K (Hartree): -387.05568
Free energy at 298.15 K (Hartree): -387.096749
Heat capacity at 298.15 K (cal/mol K): 32.65
Atomization energy at 0 K (kcal/mol): -2022.264469174
Atomization energy at 298.15 K (kcal/mol): -2035.8512940421
Atomization enthalpy at 298.15 K (kcal/mol): -2047.705566561
Atomization free energy at 298.15 K (kcal/mol): -1879.7389775131