Molecule SMILES: Cc1cc(no1)C2CC2
Rotational constants A, B, C (GHz): 4.44309, 0.99046, 0.87002
Dipole moment mu (Debye): 3.0567
Isotropic polarizability alpha (Bohr^3): 80.15
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0005
HOMO-LUMO gap (Hartree): 0.2449
Electronic spatial extent r2 (Bohr^2): 1361.4804
Zero-point vibrational energy (Hartree): 0.147801
Internal energy at 0 K (Hartree): -401.945607
Internal energy at 298.15 K (Hartree): -401.937233
Enthalpy at 298.15 K (Hartree): -401.936289
Free energy at 298.15 K (Hartree): -401.979274
Heat capacity at 298.15 K (cal/mol K): 30.923
Atomization energy at 0 K (kcal/mol): -1799.260320754
Atomization energy at 298.15 K (kcal/mol): -1810.003902343
Atomization enthalpy at 298.15 K (kcal/mol): -1820.079814356
Atomization free energy at 298.15 K (kcal/mol): -1677.509142047