Molecule SMILES: N=C1NC2C3CCC12O3
Rotational constants A, B, C (GHz): 3.57004, 1.45401, 1.42967
Dipole moment mu (Debye): 3.5475
Isotropic polarizability alpha (Bohr^3): 75.03
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.2365
Electronic spatial extent r2 (Bohr^2): 967.7455
Zero-point vibrational energy (Hartree): 0.137038
Internal energy at 0 K (Hartree): -417.87167
Internal energy at 298.15 K (Hartree): -417.864732
Enthalpy at 298.15 K (Hartree): -417.863788
Free energy at 298.15 K (Hartree): -417.902761
Heat capacity at 298.15 K (cal/mol K): 28.586
Atomization energy at 0 K (kcal/mol): -1604.260016477
Atomization energy at 298.15 K (kcal/mol): -1615.015520737
Atomization enthalpy at 298.15 K (kcal/mol): -1624.498436745
Atomization free energy at 298.15 K (kcal/mol): -1487.269748553