Molecule SMILES: C1C2CC=CC3NC3C12
Rotational constants A, B, C (GHz): 2.43956, 1.95699, 1.32648
Dipole moment mu (Debye): 1.3537
Isotropic polarizability alpha (Bohr^3): 83.18
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2323
Electronic spatial extent r2 (Bohr^2): 1013.1317
Zero-point vibrational energy (Hartree): 0.174786
Internal energy at 0 K (Hartree): -365.979204
Internal energy at 298.15 K (Hartree): -365.972031
Enthalpy at 298.15 K (Hartree): -365.971087
Free energy at 298.15 K (Hartree): -366.010296
Heat capacity at 298.15 K (cal/mol K): 30.174
Atomization energy at 0 K (kcal/mol): -1956.675973476
Atomization energy at 298.15 K (kcal/mol): -1969.9509263711
Atomization enthalpy at 298.15 K (kcal/mol): -1981.212830394
Atomization free energy at 298.15 K (kcal/mol): -1820.1940209941