Molecule SMILES: N=C1OC(C#N)C2CC12
Rotational constants A, B, C (GHz): 3.2702, 1.38224, 1.10286
Dipole moment mu (Debye): 3.2519
Isotropic polarizability alpha (Bohr^3): 71.25
HOMO energy (Hartree): -0.2788
LUMO energy (Hartree): -0.0043
HOMO-LUMO gap (Hartree): 0.2745
Electronic spatial extent r2 (Bohr^2): 1064.7907
Zero-point vibrational energy (Hartree): 0.11423
Internal energy at 0 K (Hartree): -416.821358
Internal energy at 298.15 K (Hartree): -416.814027
Enthalpy at 298.15 K (Hartree): -416.813083
Free energy at 298.15 K (Hartree): -416.853496
Heat capacity at 298.15 K (cal/mol K): 27.728
Atomization energy at 0 K (kcal/mol): -1573.031403583
Atomization energy at 298.15 K (kcal/mol): -1581.763191318
Atomization enthalpy at 298.15 K (kcal/mol): -1590.060115316
Atomization free energy at 298.15 K (kcal/mol): -1470.069099354