Molecule SMILES: CC12C=CC3CN1C23C
Rotational constants A, B, C (GHz): 2.29315, 2.00782, 1.54961
Dipole moment mu (Debye): 1.3726
Isotropic polarizability alpha (Bohr^3): 83.5
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 983.6638
Zero-point vibrational energy (Hartree): 0.171131
Internal energy at 0 K (Hartree): -365.981742
Internal energy at 298.15 K (Hartree): -365.973663
Enthalpy at 298.15 K (Hartree): -365.972718
Free energy at 298.15 K (Hartree): -366.013617
Heat capacity at 298.15 K (cal/mol K): 32.504
Atomization energy at 0 K (kcal/mol): -1958.2685913181
Atomization energy at 298.15 K (kcal/mol): -1970.9750210591
Atomization enthalpy at 298.15 K (kcal/mol): -1982.236297573
Atomization free energy at 298.15 K (kcal/mol): -1822.2779783831