Molecule SMILES: CCc1c(nc(o1)C)C
Rotational constants A, B, C (GHz): 2.23824, 1.36946, 0.90484
Dipole moment mu (Debye): 1.4619
Isotropic polarizability alpha (Bohr^3): 83.87
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2327
Electronic spatial extent r2 (Bohr^2): 1355.1744
Zero-point vibrational energy (Hartree): 0.169898
Internal energy at 0 K (Hartree): -403.213773
Internal energy at 298.15 K (Hartree): -403.203951
Enthalpy at 298.15 K (Hartree): -403.203007
Free energy at 298.15 K (Hartree): -403.248871
Heat capacity at 298.15 K (cal/mol K): 34.973
Atomization energy at 0 K (kcal/mol): -1967.194279334
Atomization energy at 298.15 K (kcal/mol): -1978.8063333791
Atomization enthalpy at 298.15 K (kcal/mol): -1990.068237402
Atomization free energy at 298.15 K (kcal/mol): -1832.9701042341