Molecule SMILES: O=CC12N=CN3CC1C23
Rotational constants A, B, C (GHz): 3.82383, 1.6013, 1.31988
Dipole moment mu (Debye): 2.3899
Isotropic polarizability alpha (Bohr^3): 69.33
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0378
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 929.8708
Zero-point vibrational energy (Hartree): 0.113511
Internal energy at 0 K (Hartree): -416.760131
Internal energy at 298.15 K (Hartree): -416.753443
Enthalpy at 298.15 K (Hartree): -416.752499
Free energy at 298.15 K (Hartree): -416.791247
Heat capacity at 298.15 K (cal/mol K): 26.074
Atomization energy at 0 K (kcal/mol): -1534.61091004
Atomization energy at 298.15 K (kcal/mol): -1543.7461860621
Atomization enthalpy at 298.15 K (kcal/mol): -1552.04311006
Atomization free energy at 298.15 K (kcal/mol): -1431.007291613