Molecule SMILES: Cc1cc(no1)C(C)C
Rotational constants A, B, C (GHz): 3.62199, 0.95264, 0.90786
Dipole moment mu (Debye): 2.9192
Isotropic polarizability alpha (Bohr^3): 82.57
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.2468
Electronic spatial extent r2 (Bohr^2): 1419.0887
Zero-point vibrational energy (Hartree): 0.169666
Internal energy at 0 K (Hartree): -403.169133
Internal energy at 298.15 K (Hartree): -403.159504
Enthalpy at 298.15 K (Hartree): -403.15856
Free energy at 298.15 K (Hartree): -403.204199
Heat capacity at 298.15 K (cal/mol K): 34.772
Atomization energy at 0 K (kcal/mol): -1939.182277574
Atomization energy at 298.15 K (kcal/mol): -1950.9154408561
Atomization enthalpy at 298.15 K (kcal/mol): -1962.177344879
Atomization free energy at 298.15 K (kcal/mol): -1804.9380221861