Molecule SMILES: c1cc([nH]c1)C2CC2
Rotational constants A, B, C (GHz): 5.69187, 1.42289, 1.21718
Dipole moment mu (Debye): 1.8349
Isotropic polarizability alpha (Bohr^3): 75.12
HOMO energy (Hartree): -0.1941
LUMO energy (Hartree): 0.0446
HOMO-LUMO gap (Hartree): 0.2388
Electronic spatial extent r2 (Bohr^2): 999.6328
Zero-point vibrational energy (Hartree): 0.144735
Internal energy at 0 K (Hartree): -326.750663
Internal energy at 298.15 K (Hartree): -326.743599
Enthalpy at 298.15 K (Hartree): -326.742655
Free energy at 298.15 K (Hartree): -326.782585
Heat capacity at 298.15 K (cal/mol K): 27.217
Atomization energy at 0 K (kcal/mol): -1717.455109969
Atomization energy at 298.15 K (kcal/mol): -1728.1321756041
Atomization enthalpy at 298.15 K (kcal/mol): -1737.615719121
Atomization free energy at 298.15 K (kcal/mol): -1603.992070134