Molecule SMILES: O=C1CC=CC2CN2C1
Rotational constants A, B, C (GHz): 2.81156, 1.57866, 1.11844
Dipole moment mu (Debye): 3.1905
Isotropic polarizability alpha (Bohr^3): 77.45
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 1079.0373
Zero-point vibrational energy (Hartree): 0.148756
Internal energy at 0 K (Hartree): -401.937015
Internal energy at 298.15 K (Hartree): -401.929432
Enthalpy at 298.15 K (Hartree): -401.928488
Free energy at 298.15 K (Hartree): -401.969121
Heat capacity at 298.15 K (cal/mol K): 29.872
Atomization energy at 0 K (kcal/mol): -1793.868763426
Atomization energy at 298.15 K (kcal/mol): -1805.1087046341
Atomization enthalpy at 298.15 K (kcal/mol): -1815.184616647
Atomization free energy at 298.15 K (kcal/mol): -1671.1380431701