Molecule SMILES: O=CC12CC3N=CN1C23
Rotational constants A, B, C (GHz): 4.20511, 1.39614, 1.26261
Dipole moment mu (Debye): 1.7675
Isotropic polarizability alpha (Bohr^3): 69.74
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): -0.0519
HOMO-LUMO gap (Hartree): 0.2076
Electronic spatial extent r2 (Bohr^2): 972.2709
Zero-point vibrational energy (Hartree): 0.113724
Internal energy at 0 K (Hartree): -416.770423
Internal energy at 298.15 K (Hartree): -416.76373
Enthalpy at 298.15 K (Hartree): -416.762785
Free energy at 298.15 K (Hartree): -416.801675
Heat capacity at 298.15 K (cal/mol K): 25.978
Atomization energy at 0 K (kcal/mol): -1541.069232668
Atomization energy at 298.15 K (kcal/mol): -1550.201371145
Atomization enthalpy at 298.15 K (kcal/mol): -1558.497667634
Atomization free energy at 298.15 K (kcal/mol): -1437.550955465