Molecule SMILES: CCc1cc(oc1N)C
Rotational constants A, B, C (GHz): 2.61788, 1.19367, 0.87686
Dipole moment mu (Debye): 1.2936
Isotropic polarizability alpha (Bohr^3): 85.14
HOMO energy (Hartree): -0.1731
LUMO energy (Hartree): 0.0423
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 1386.2204
Zero-point vibrational energy (Hartree): 0.170241
Internal energy at 0 K (Hartree): -403.192641
Internal energy at 298.15 K (Hartree): -403.18274
Enthalpy at 298.15 K (Hartree): -403.181796
Free energy at 298.15 K (Hartree): -403.227835
Heat capacity at 298.15 K (cal/mol K): 35.955
Atomization energy at 0 K (kcal/mol): -1953.933759146
Atomization energy at 298.15 K (kcal/mol): -1965.4962399801
Atomization enthalpy at 298.15 K (kcal/mol): -1976.758144003
Atomization free energy at 298.15 K (kcal/mol): -1819.7698249101