Molecule SMILES: CCc1cc[nH]n1
Rotational constants A, B, C (GHz): 6.81263, 1.88376, 1.63246
Dipole moment mu (Debye): 1.928
Isotropic polarizability alpha (Bohr^3): 62.54
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.2674
Electronic spatial extent r2 (Bohr^2): 781.2499
Zero-point vibrational energy (Hartree): 0.127347
Internal energy at 0 K (Hartree): -304.72872
Internal energy at 298.15 K (Hartree): -304.722039
Enthalpy at 298.15 K (Hartree): -304.721095
Free energy at 298.15 K (Hartree): -304.760046
Heat capacity at 298.15 K (cal/mol K): 24.219
Atomization energy at 0 K (kcal/mol): -1458.929559586
Atomization energy at 298.15 K (kcal/mol): -1468.068600662
Atomization enthalpy at 298.15 K (kcal/mol): -1476.366779678
Atomization free energy at 298.15 K (kcal/mol): -1360.597016759