Molecule SMILES: CCc1c(cccn1)C
Rotational constants A, B, C (GHz): 2.47934, 1.49127, 1.01221
Dipole moment mu (Debye): 1.9125
Isotropic polarizability alpha (Bohr^3): 89.11
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1227.8127
Zero-point vibrational energy (Hartree): 0.172389
Internal energy at 0 K (Hartree): -366.088664
Internal energy at 298.15 K (Hartree): -366.079908
Enthalpy at 298.15 K (Hartree): -366.078964
Free energy at 298.15 K (Hartree): -366.122346
Heat capacity at 298.15 K (cal/mol K): 32.875
Atomization energy at 0 K (kcal/mol): -2025.363108616
Atomization energy at 298.15 K (kcal/mol): -2037.644714764
Atomization enthalpy at 298.15 K (kcal/mol): -2048.906618787
Atomization free energy at 298.15 K (kcal/mol): -1890.506404444