Molecule SMILES: CC1=C2CC3C4C1N4C23
Rotational constants A, B, C (GHz): 2.93535, 2.16036, 1.62386
Dipole moment mu (Debye): 2.0788
Isotropic polarizability alpha (Bohr^3): 81.02
HOMO energy (Hartree): -0.2009
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.1763
Electronic spatial extent r2 (Bohr^2): 876.2763
Zero-point vibrational energy (Hartree): 0.149001
Internal energy at 0 K (Hartree): -364.703573
Internal energy at 298.15 K (Hartree): -364.696899
Enthalpy at 298.15 K (Hartree): -364.695955
Free energy at 298.15 K (Hartree): -364.734301
Heat capacity at 298.15 K (cal/mol K): 27.715
Atomization energy at 0 K (kcal/mol): -1784.0576602111
Atomization energy at 298.15 K (kcal/mol): -1795.8686346091
Atomization enthalpy at 298.15 K (kcal/mol): -1805.944546622
Atomization free energy at 298.15 K (kcal/mol): -1660.7182562251