Molecule SMILES: N=C1OC2CC(C#N)C12
Rotational constants A, B, C (GHz): 2.48287, 1.70649, 1.20345
Dipole moment mu (Debye): 5.4122
Isotropic polarizability alpha (Bohr^3): 70.15
HOMO energy (Hartree): -0.2771
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 1009.9599
Zero-point vibrational energy (Hartree): 0.113832
Internal energy at 0 K (Hartree): -416.799857
Internal energy at 298.15 K (Hartree): -416.792493
Enthalpy at 298.15 K (Hartree): -416.791549
Free energy at 298.15 K (Hartree): -416.832225
Heat capacity at 298.15 K (cal/mol K): 27.592
Atomization energy at 0 K (kcal/mol): -1559.539332574
Atomization energy at 298.15 K (kcal/mol): -1568.250412512
Atomization enthalpy at 298.15 K (kcal/mol): -1576.54733651
Atomization free energy at 298.15 K (kcal/mol): -1456.721355415