Molecule SMILES: N=C1OC2(CC#N)CC12
Rotational constants A, B, C (GHz): 4.68088, 1.00499, 0.94819
Dipole moment mu (Debye): 2.1159
Isotropic polarizability alpha (Bohr^3): 71.25
HOMO energy (Hartree): -0.2767
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.281
Electronic spatial extent r2 (Bohr^2): 1213.1722
Zero-point vibrational energy (Hartree): 0.112466
Internal energy at 0 K (Hartree): -416.792063
Internal energy at 298.15 K (Hartree): -416.784227
Enthalpy at 298.15 K (Hartree): -416.783282
Free energy at 298.15 K (Hartree): -416.825057
Heat capacity at 298.15 K (cal/mol K): 29.032
Atomization energy at 0 K (kcal/mol): -1554.648527428
Atomization energy at 298.15 K (kcal/mol): -1563.063423118
Atomization enthalpy at 298.15 K (kcal/mol): -1571.359719607
Atomization free energy at 298.15 K (kcal/mol): -1452.223370903