Molecule SMILES: C1NC11C2C3CC=C1C23
Rotational constants A, B, C (GHz): 3.78232, 1.55396, 1.35316
Dipole moment mu (Debye): 1.3623
Isotropic polarizability alpha (Bohr^3): 83.29
HOMO energy (Hartree): -0.2137
LUMO energy (Hartree): -0.0408
HOMO-LUMO gap (Hartree): 0.1729
Electronic spatial extent r2 (Bohr^2): 981.4734
Zero-point vibrational energy (Hartree): 0.148815
Internal energy at 0 K (Hartree): -364.677219
Internal energy at 298.15 K (Hartree): -364.670445
Enthalpy at 298.15 K (Hartree): -364.669501
Free energy at 298.15 K (Hartree): -364.70798
Heat capacity at 298.15 K (cal/mol K): 28.49
Atomization energy at 0 K (kcal/mol): -1767.520288025
Atomization energy at 298.15 K (kcal/mol): -1779.268511523
Atomization enthalpy at 298.15 K (kcal/mol): -1789.344423536
Atomization free energy at 298.15 K (kcal/mol): -1644.201591836