Molecule SMILES: C1C2C3C1N1CC=C3C21
Rotational constants A, B, C (GHz): 3.73232, 2.02162, 1.77733
Dipole moment mu (Debye): 0.8699
Isotropic polarizability alpha (Bohr^3): 81.1
HOMO energy (Hartree): -0.2024
LUMO energy (Hartree): -0.0473
HOMO-LUMO gap (Hartree): 0.1551
Electronic spatial extent r2 (Bohr^2): 823.5494
Zero-point vibrational energy (Hartree): 0.150356
Internal energy at 0 K (Hartree): -364.681858
Internal energy at 298.15 K (Hartree): -364.676025
Enthalpy at 298.15 K (Hartree): -364.675081
Free energy at 298.15 K (Hartree): -364.711442
Heat capacity at 298.15 K (cal/mol K): 26.174
Atomization energy at 0 K (kcal/mol): -1770.431302276
Atomization energy at 298.15 K (kcal/mol): -1782.770011743
Atomization enthalpy at 298.15 K (kcal/mol): -1792.845923756
Atomization free energy at 298.15 K (kcal/mol): -1646.374027994