Molecule SMILES: CC1(CC1)c2cc[nH]c2
Rotational constants A, B, C (GHz): 3.50754, 1.13466, 1.05586
Dipole moment mu (Debye): 1.9079
Isotropic polarizability alpha (Bohr^3): 85.2
HOMO energy (Hartree): -0.2004
LUMO energy (Hartree): 0.0488
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 1234.8203
Zero-point vibrational energy (Hartree): 0.172388
Internal energy at 0 K (Hartree): -366.039692
Internal energy at 298.15 K (Hartree): -366.031225
Enthalpy at 298.15 K (Hartree): -366.030281
Free energy at 298.15 K (Hartree): -366.073018
Heat capacity at 298.15 K (cal/mol K): 33.225
Atomization energy at 0 K (kcal/mol): -1994.6327378681
Atomization energy at 298.15 K (kcal/mol): -2007.0956941171
Atomization enthalpy at 298.15 K (kcal/mol): -2018.35759814
Atomization free energy at 298.15 K (kcal/mol): -1859.5526404921