Molecule SMILES: N=C1CC2CC2(O1)C#N
Rotational constants A, B, C (GHz): 3.39007, 1.31897, 1.09827
Dipole moment mu (Debye): 3.4591
Isotropic polarizability alpha (Bohr^3): 71.98
HOMO energy (Hartree): -0.272
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2728
Electronic spatial extent r2 (Bohr^2): 1081.9489
Zero-point vibrational energy (Hartree): 0.113556
Internal energy at 0 K (Hartree): -416.822853
Internal energy at 298.15 K (Hartree): -416.81544
Enthalpy at 298.15 K (Hartree): -416.814496
Free energy at 298.15 K (Hartree): -416.855018
Heat capacity at 298.15 K (cal/mol K): 28.253
Atomization energy at 0 K (kcal/mol): -1573.969529538
Atomization energy at 298.15 K (kcal/mol): -1582.6498615351
Atomization enthalpy at 298.15 K (kcal/mol): -1590.946785533
Atomization free energy at 298.15 K (kcal/mol): -1471.024168052