Molecule SMILES: C1C2NC2C11CCC=C1
Rotational constants A, B, C (GHz): 3.75153, 1.3007, 1.18866
Dipole moment mu (Debye): 1.4559
Isotropic polarizability alpha (Bohr^3): 84.63
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 1112.6547
Zero-point vibrational energy (Hartree): 0.173217
Internal energy at 0 K (Hartree): -365.976907
Internal energy at 298.15 K (Hartree): -365.969426
Enthalpy at 298.15 K (Hartree): -365.968481
Free energy at 298.15 K (Hartree): -366.008874
Heat capacity at 298.15 K (cal/mol K): 30.337
Atomization energy at 0 K (kcal/mol): -1955.234585303
Atomization energy at 298.15 K (kcal/mol): -1968.316265426
Atomization enthalpy at 298.15 K (kcal/mol): -1979.57754194
Atomization free energy at 298.15 K (kcal/mol): -1819.301703196