Molecule SMILES: CCc1c[nH]cc1N
Rotational constants A, B, C (GHz): 3.1437, 1.78748, 1.2424
Dipole moment mu (Debye): 1.7951
Isotropic polarizability alpha (Bohr^3): 74.86
HOMO energy (Hartree): -0.1749
LUMO energy (Hartree): 0.0565
HOMO-LUMO gap (Hartree): 0.2314
Electronic spatial extent r2 (Bohr^2): 1004.142
Zero-point vibrational energy (Hartree): 0.155158
Internal energy at 0 K (Hartree): -344.019692
Internal energy at 298.15 K (Hartree): -344.011179
Enthalpy at 298.15 K (Hartree): -344.010235
Free energy at 298.15 K (Hartree): -344.052477
Heat capacity at 298.15 K (cal/mol K): 31.768
Atomization energy at 0 K (kcal/mol): -1737.326437472
Atomization energy at 298.15 K (kcal/mol): -1747.9821678011
Atomization enthalpy at 298.15 K (kcal/mol): -1758.058707323
Atomization free energy at 298.15 K (kcal/mol): -1617.4113500991