Molecule SMILES: c1[nH]cnn1
Rotational constants A, B, C (GHz): 10.04746, 9.93509, 4.99548
Dipole moment mu (Debye): 5.498
Isotropic polarizability alpha (Bohr^3): 35.27
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2715
Electronic spatial extent r2 (Bohr^2): 266.6747
Zero-point vibrational energy (Hartree): 0.059116
Internal energy at 0 K (Hartree): -242.196351
Internal energy at 298.15 K (Hartree): -242.192733
Enthalpy at 298.15 K (Hartree): -242.191789
Free energy at 298.15 K (Hartree): -242.222534
Heat capacity at 298.15 K (cal/mol K): 12.36
Atomization energy at 0 K (kcal/mol): -784.640391145
Atomization energy at 298.15 K (kcal/mol): -789.479740553
Atomization enthalpy at 298.15 K (kcal/mol): -793.628202552
Atomization free energy at 298.15 K (kcal/mol): -734.454103852