Molecule SMILES: C1C2N3C1C21C=CCC31
Rotational constants A, B, C (GHz): 3.96398, 1.6734, 1.43526
Dipole moment mu (Debye): 1.8014
Isotropic polarizability alpha (Bohr^3): 81.22
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 934.506
Zero-point vibrational energy (Hartree): 0.149766
Internal energy at 0 K (Hartree): -364.690141
Internal energy at 298.15 K (Hartree): -364.683866
Enthalpy at 298.15 K (Hartree): -364.682922
Free energy at 298.15 K (Hartree): -364.72035
Heat capacity at 298.15 K (cal/mol K): 26.98
Atomization energy at 0 K (kcal/mol): -1775.628959323
Atomization energy at 298.15 K (kcal/mol): -1787.6903098121
Atomization enthalpy at 298.15 K (kcal/mol): -1797.766221825
Atomization free energy at 298.15 K (kcal/mol): -1651.963878166