Molecule SMILES: N=C1COC2CC3C2N13
Rotational constants A, B, C (GHz): 2.62786, 2.0988, 1.56296
Dipole moment mu (Debye): 2.1569
Isotropic polarizability alpha (Bohr^3): 72.31
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.2494
Electronic spatial extent r2 (Bohr^2): 886.1244
Zero-point vibrational energy (Hartree): 0.138827
Internal energy at 0 K (Hartree): -417.960656
Internal energy at 298.15 K (Hartree): -417.954012
Enthalpy at 298.15 K (Hartree): -417.953068
Free energy at 298.15 K (Hartree): -417.991559
Heat capacity at 298.15 K (cal/mol K): 26.988
Atomization energy at 0 K (kcal/mol): -1660.099532351
Atomization energy at 298.15 K (kcal/mol): -1671.039524257
Atomization enthalpy at 298.15 K (kcal/mol): -1680.522440265
Atomization free energy at 298.15 K (kcal/mol): -1542.991292735