Molecule SMILES: CCc1cc(cn1C)C
Rotational constants A, B, C (GHz): 2.86339, 1.14271, 0.88091
Dipole moment mu (Debye): 1.8174
Isotropic polarizability alpha (Bohr^3): 91.96
HOMO energy (Hartree): -0.1877
LUMO energy (Hartree): 0.0492
HOMO-LUMO gap (Hartree): 0.2369
Electronic spatial extent r2 (Bohr^2): 1418.4793
Zero-point vibrational energy (Hartree): 0.19387
Internal energy at 0 K (Hartree): -367.262617
Internal energy at 298.15 K (Hartree): -367.252425
Enthalpy at 298.15 K (Hartree): -367.251481
Free energy at 298.15 K (Hartree): -367.298055
Heat capacity at 298.15 K (cal/mol K): 36.906
Atomization energy at 0 K (kcal/mol): -2134.177561779
Atomization energy at 298.15 K (kcal/mol): -2147.3351704911
Atomization enthalpy at 298.15 K (kcal/mol): -2159.783066524
Atomization free energy at 298.15 K (kcal/mol): -1987.051801639