Molecule SMILES: N=C1OC2CC2(O1)C#N
Rotational constants A, B, C (GHz): 3.68603, 1.33583, 1.11759
Dipole moment mu (Debye): 4.5104
Isotropic polarizability alpha (Bohr^3): 64.94
HOMO energy (Hartree): -0.2733
LUMO energy (Hartree): -0.0148
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 1034.1253
Zero-point vibrational energy (Hartree): 0.089455
Internal energy at 0 K (Hartree): -452.744955
Internal energy at 298.15 K (Hartree): -452.737884
Enthalpy at 298.15 K (Hartree): -452.736939
Free energy at 298.15 K (Hartree): -452.77675
Heat capacity at 298.15 K (cal/mol K): 26.631
Atomization energy at 0 K (kcal/mol): -1388.7546006071
Atomization energy at 298.15 K (kcal/mol): -1395.8718076851
Atomization enthalpy at 298.15 K (kcal/mol): -1402.982112164
Atomization free energy at 298.15 K (kcal/mol): -1298.691998891