Molecule SMILES: CC1=CC2C3CN2C13C
Rotational constants A, B, C (GHz): 2.92943, 1.79873, 1.2986
Dipole moment mu (Debye): 1.7019
Isotropic polarizability alpha (Bohr^3): 84.02
HOMO energy (Hartree): -0.2067
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.2108
Electronic spatial extent r2 (Bohr^2): 1029.47
Zero-point vibrational energy (Hartree): 0.171175
Internal energy at 0 K (Hartree): -365.942768
Internal energy at 298.15 K (Hartree): -365.934858
Enthalpy at 298.15 K (Hartree): -365.933914
Free energy at 298.15 K (Hartree): -365.974583
Heat capacity at 298.15 K (cal/mol K): 32
Atomization energy at 0 K (kcal/mol): -1933.8120555521
Atomization energy at 298.15 K (kcal/mol): -1946.6245343141
Atomization enthalpy at 298.15 K (kcal/mol): -1957.886438337
Atomization free energy at 298.15 K (kcal/mol): -1797.7837920771