Molecule SMILES: CCn1cc(cc1N)C
Rotational constants A, B, C (GHz): 2.77113, 1.20175, 0.91296
Dipole moment mu (Debye): 1.5972
Isotropic polarizability alpha (Bohr^3): 87.74
HOMO energy (Hartree): -0.1764
LUMO energy (Hartree): 0.0586
HOMO-LUMO gap (Hartree): 0.235
Electronic spatial extent r2 (Bohr^2): 1361.3345
Zero-point vibrational energy (Hartree): 0.182749
Internal energy at 0 K (Hartree): -383.3117
Internal energy at 298.15 K (Hartree): -383.30161
Enthalpy at 298.15 K (Hartree): -383.300665
Free energy at 298.15 K (Hartree): -383.347078
Heat capacity at 298.15 K (cal/mol K): 36.77
Atomization energy at 0 K (kcal/mol): -2016.373414682
Atomization energy at 298.15 K (kcal/mol): -2028.705849059
Atomization enthalpy at 298.15 K (kcal/mol): -2040.560121578
Atomization free energy at 298.15 K (kcal/mol): -1875.587377969