Molecule SMILES: O=CC12NC1CCC=C2
Rotational constants A, B, C (GHz): 2.84777, 1.43537, 1.13293
Dipole moment mu (Debye): 2.762
Isotropic polarizability alpha (Bohr^3): 79.28
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1107.5408
Zero-point vibrational energy (Hartree): 0.148997
Internal energy at 0 K (Hartree): -401.947631
Internal energy at 298.15 K (Hartree): -401.93986
Enthalpy at 298.15 K (Hartree): -401.938916
Free energy at 298.15 K (Hartree): -401.980027
Heat capacity at 298.15 K (cal/mol K): 30.027
Atomization energy at 0 K (kcal/mol): -1800.53039897
Atomization energy at 298.15 K (kcal/mol): -1811.6523684861
Atomization enthalpy at 298.15 K (kcal/mol): -1821.728280499
Atomization free energy at 298.15 K (kcal/mol): -1677.981656324