Molecule SMILES: C1C2C3N1C1C2CC=C31
Rotational constants A, B, C (GHz): 3.77292, 1.96606, 1.75179
Dipole moment mu (Debye): 2.3807
Isotropic polarizability alpha (Bohr^3): 80.7
HOMO energy (Hartree): -0.2076
LUMO energy (Hartree): -0.046
HOMO-LUMO gap (Hartree): 0.1616
Electronic spatial extent r2 (Bohr^2): 831.7452
Zero-point vibrational energy (Hartree): 0.150663
Internal energy at 0 K (Hartree): -364.686203
Internal energy at 298.15 K (Hartree): -364.680431
Enthalpy at 298.15 K (Hartree): -364.679487
Free energy at 298.15 K (Hartree): -364.715797
Heat capacity at 298.15 K (cal/mol K): 25.773
Atomization energy at 0 K (kcal/mol): -1773.157828881
Atomization energy at 298.15 K (kcal/mol): -1785.534816397
Atomization enthalpy at 298.15 K (kcal/mol): -1795.61072841
Atomization free energy at 298.15 K (kcal/mol): -1649.106829689