Molecule SMILES: CCCc1c[nH]cc1N
Rotational constants A, B, C (GHz): 3.0992, 1.00218, 0.80567
Dipole moment mu (Debye): 1.8602
Isotropic polarizability alpha (Bohr^3): 86.34
HOMO energy (Hartree): -0.1746
LUMO energy (Hartree): 0.0573
HOMO-LUMO gap (Hartree): 0.2319
Electronic spatial extent r2 (Bohr^2): 1478.5178
Zero-point vibrational energy (Hartree): 0.18359
Internal energy at 0 K (Hartree): -383.308908
Internal energy at 298.15 K (Hartree): -383.299101
Enthalpy at 298.15 K (Hartree): -383.298157
Free energy at 298.15 K (Hartree): -383.343717
Heat capacity at 298.15 K (cal/mol K): 36.607
Atomization energy at 0 K (kcal/mol): -2014.621409554
Atomization energy at 298.15 K (kcal/mol): -2027.1314289781
Atomization enthalpy at 298.15 K (kcal/mol): -2038.986329006
Atomization free energy at 298.15 K (kcal/mol): -1873.4783202201