Molecule SMILES: CCc1c(c(n[nH]1)N)C
Rotational constants A, B, C (GHz): 2.87074, 1.21067, 0.92361
Dipole moment mu (Debye): 2.0713
Isotropic polarizability alpha (Bohr^3): 83.07
HOMO energy (Hartree): -0.1935
LUMO energy (Hartree): 0.0384
HOMO-LUMO gap (Hartree): 0.2318
Electronic spatial extent r2 (Bohr^2): 1320.626
Zero-point vibrational energy (Hartree): 0.171627
Internal energy at 0 K (Hartree): -399.366725
Internal energy at 298.15 K (Hartree): -399.356714
Enthalpy at 298.15 K (Hartree): -399.35577
Free energy at 298.15 K (Hartree): -399.402128
Heat capacity at 298.15 K (cal/mol K): 36.131
Atomization energy at 0 K (kcal/mol): -1902.297926063
Atomization energy at 298.15 K (kcal/mol): -1913.7907533981
Atomization enthalpy at 298.15 K (kcal/mol): -1925.052657421
Atomization free energy at 298.15 K (kcal/mol): -1767.9049510421