Molecule SMILES: Cc1c(onn1)C2CC2
Rotational constants A, B, C (GHz): 3.04902, 1.31291, 0.99529
Dipole moment mu (Debye): 4.2895
Isotropic polarizability alpha (Bohr^3): 77.39
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 1194.609
Zero-point vibrational energy (Hartree): 0.135464
Internal energy at 0 K (Hartree): -417.987471
Internal energy at 298.15 K (Hartree): -417.979125
Enthalpy at 298.15 K (Hartree): -417.978181
Free energy at 298.15 K (Hartree): -418.021303
Heat capacity at 298.15 K (cal/mol K): 30.292
Atomization energy at 0 K (kcal/mol): -1676.9261861861
Atomization energy at 298.15 K (kcal/mol): -1686.798157774
Atomization enthalpy at 298.15 K (kcal/mol): -1696.281073782
Atomization free energy at 298.15 K (kcal/mol): -1561.655920431