Molecule SMILES: Cc1cnc(c(n1)C)C
Rotational constants A, B, C (GHz): 2.9931, 1.38276, 0.96267
Dipole moment mu (Debye): 0.5809
Isotropic polarizability alpha (Bohr^3): 87.39
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): -0.0347
HOMO-LUMO gap (Hartree): 0.2008
Electronic spatial extent r2 (Bohr^2): 1250.1837
Zero-point vibrational energy (Hartree): 0.158725
Internal energy at 0 K (Hartree): -382.146857
Internal energy at 298.15 K (Hartree): -382.137652
Enthalpy at 298.15 K (Hartree): -382.136708
Free energy at 298.15 K (Hartree): -382.18103
Heat capacity at 298.15 K (cal/mol K): 33.451
Atomization energy at 0 K (kcal/mol): -1913.275568509
Atomization energy at 298.15 K (kcal/mol): -1924.3862428631
Atomization enthalpy at 298.15 K (kcal/mol): -1935.055150881
Atomization free energy at 298.15 K (kcal/mol): -1785.1043452231