Molecule SMILES: CC12NC1C1=CCCC21
Rotational constants A, B, C (GHz): 3.54429, 1.3876, 1.16955
Dipole moment mu (Debye): 1.6165
Isotropic polarizability alpha (Bohr^3): 86.55
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2347
Electronic spatial extent r2 (Bohr^2): 1120.8262
Zero-point vibrational energy (Hartree): 0.172302
Internal energy at 0 K (Hartree): -365.957168
Internal energy at 298.15 K (Hartree): -365.949421
Enthalpy at 298.15 K (Hartree): -365.948476
Free energy at 298.15 K (Hartree): -365.988966
Heat capacity at 298.15 K (cal/mol K): 31.373
Atomization energy at 0 K (kcal/mol): -1942.848185152
Atomization energy at 298.15 K (kcal/mol): -1955.762947881
Atomization enthalpy at 298.15 K (kcal/mol): -1967.024224395
Atomization free energy at 298.15 K (kcal/mol): -1806.809254024