Molecule SMILES: CC1C2C3C4C=C1C2N34
Rotational constants A, B, C (GHz): 3.50624, 1.8086, 1.65356
Dipole moment mu (Debye): 2.2535
Isotropic polarizability alpha (Bohr^3): 79.6
HOMO energy (Hartree): -0.2056
LUMO energy (Hartree): -0.0292
HOMO-LUMO gap (Hartree): 0.1763
Electronic spatial extent r2 (Bohr^2): 884.0385
Zero-point vibrational energy (Hartree): 0.14929
Internal energy at 0 K (Hartree): -364.699176
Internal energy at 298.15 K (Hartree): -364.692696
Enthalpy at 298.15 K (Hartree): -364.691752
Free energy at 298.15 K (Hartree): -364.729607
Heat capacity at 298.15 K (cal/mol K): 27.497
Atomization energy at 0 K (kcal/mol): -1781.2985031381
Atomization energy at 298.15 K (kcal/mol): -1793.2312142821
Atomization enthalpy at 298.15 K (kcal/mol): -1803.307126295
Atomization free energy at 298.15 K (kcal/mol): -1657.7727289791