Molecule SMILES: Cc1ccc([nH]1)C2CC2
Rotational constants A, B, C (GHz): 4.46289, 0.97214, 0.8424
Dipole moment mu (Debye): 1.8297
Isotropic polarizability alpha (Bohr^3): 88.62
HOMO energy (Hartree): -0.1857
LUMO energy (Hartree): 0.0446
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 1420.3197
Zero-point vibrational energy (Hartree): 0.172176
Internal energy at 0 K (Hartree): -366.046388
Internal energy at 298.15 K (Hartree): -366.03757
Enthalpy at 298.15 K (Hartree): -366.036626
Free energy at 298.15 K (Hartree): -366.080639
Heat capacity at 298.15 K (cal/mol K): 33.214
Atomization energy at 0 K (kcal/mol): -1998.834538132
Atomization energy at 298.15 K (kcal/mol): -2011.0772387221
Atomization enthalpy at 298.15 K (kcal/mol): -2022.339142745
Atomization free energy at 298.15 K (kcal/mol): -1864.3348865811