Molecule SMILES: CCc1c(n[nH]n1)NC
Rotational constants A, B, C (GHz): 2.15213, 1.46093, 0.93594
Dipole moment mu (Debye): 1.4374
Isotropic polarizability alpha (Bohr^3): 78.8
HOMO energy (Hartree): -0.2012
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 1288.7605
Zero-point vibrational energy (Hartree): 0.160664
Internal energy at 0 K (Hartree): -415.396618
Internal energy at 298.15 K (Hartree): -415.387125
Enthalpy at 298.15 K (Hartree): -415.386181
Free energy at 298.15 K (Hartree): -415.431688
Heat capacity at 298.15 K (cal/mol K): 33.791
Atomization energy at 0 K (kcal/mol): -1772.451881256
Atomization energy at 298.15 K (kcal/mol): -1783.380578
Atomization enthalpy at 298.15 K (kcal/mol): -1794.049486018
Atomization free energy at 298.15 K (kcal/mol): -1644.2273197051