Molecule SMILES: CC12CCC1C2C1CO1
Rotational constants A, B, C (GHz): 3.0152, 1.2947, 1.12903
Dipole moment mu (Debye): 1.6825
Isotropic polarizability alpha (Bohr^3): 82.76
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0869
HOMO-LUMO gap (Hartree): 0.3247
Electronic spatial extent r2 (Bohr^2): 1186.079
Zero-point vibrational energy (Hartree): 0.182416
Internal energy at 0 K (Hartree): -387.038382
Internal energy at 298.15 K (Hartree): -387.029714
Enthalpy at 298.15 K (Hartree): -387.02877
Free energy at 298.15 K (Hartree): -387.071867
Heat capacity at 298.15 K (cal/mol K): 33.245
Atomization energy at 0 K (kcal/mol): -2005.7390196591
Atomization energy at 298.15 K (kcal/mol): -2018.9643993431
Atomization enthalpy at 298.15 K (kcal/mol): -2030.819299371
Atomization free energy at 298.15 K (kcal/mol): -1864.1252985751