Molecule SMILES: CCCc1cc(on1)N
Rotational constants A, B, C (GHz): 5.06396, 0.76468, 0.69797
Dipole moment mu (Debye): 3.6038
Isotropic polarizability alpha (Bohr^3): 79.97
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.2327
Electronic spatial extent r2 (Bohr^2): 1647.8718
Zero-point vibrational energy (Hartree): 0.159398
Internal energy at 0 K (Hartree): -419.218263
Internal energy at 298.15 K (Hartree): -419.208994
Enthalpy at 298.15 K (Hartree): -419.20805
Free energy at 298.15 K (Hartree): -419.253005
Heat capacity at 298.15 K (cal/mol K): 34.007
Atomization energy at 0 K (kcal/mol): -1821.4076234
Atomization energy at 298.15 K (kcal/mol): -1832.4775096691
Atomization enthalpy at 298.15 K (kcal/mol): -1843.1464176871
Atomization free energy at 298.15 K (kcal/mol): -1693.337429063