Molecule SMILES: N=C1OC2COC12C#N
Rotational constants A, B, C (GHz): 2.31904, 1.83948, 1.28246
Dipole moment mu (Debye): 4.8883
Isotropic polarizability alpha (Bohr^3): 64.66
HOMO energy (Hartree): -0.2897
LUMO energy (Hartree): -0.0426
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 961.2871
Zero-point vibrational energy (Hartree): 0.089261
Internal energy at 0 K (Hartree): -452.710307
Internal energy at 298.15 K (Hartree): -452.703078
Enthalpy at 298.15 K (Hartree): -452.702134
Free energy at 298.15 K (Hartree): -452.742268
Heat capacity at 298.15 K (cal/mol K): 26.575
Atomization energy at 0 K (kcal/mol): -1367.012668775
Atomization energy at 298.15 K (kcal/mol): -1374.0307294311
Atomization enthalpy at 298.15 K (kcal/mol): -1381.141661419
Atomization free energy at 298.15 K (kcal/mol): -1277.0542335531