Molecule SMILES: N=C1OC2C(CC#N)C12
Rotational constants A, B, C (GHz): 4.13596, 0.98013, 0.94539
Dipole moment mu (Debye): 2.8491
Isotropic polarizability alpha (Bohr^3): 71.25
HOMO energy (Hartree): -0.2803
LUMO energy (Hartree): -0.0051
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 1235.4962
Zero-point vibrational energy (Hartree): 0.112866
Internal energy at 0 K (Hartree): -416.787576
Internal energy at 298.15 K (Hartree): -416.779824
Enthalpy at 298.15 K (Hartree): -416.778879
Free energy at 298.15 K (Hartree): -416.820768
Heat capacity at 298.15 K (cal/mol K): 28.541
Atomization energy at 0 K (kcal/mol): -1551.832894545
Atomization energy at 298.15 K (kcal/mol): -1560.300500991
Atomization enthalpy at 298.15 K (kcal/mol): -1568.59679748
Atomization free energy at 298.15 K (kcal/mol): -1449.531984802