Molecule SMILES: N=C1COC(O1)C#N
Rotational constants A, B, C (GHz): 4.1811, 1.6419, 1.43838
Dipole moment mu (Debye): 2.4046
Isotropic polarizability alpha (Bohr^3): 55.72
HOMO energy (Hartree): -0.2964
LUMO energy (Hartree): -0.0107
HOMO-LUMO gap (Hartree): 0.2858
Electronic spatial extent r2 (Bohr^2): 845.2736
Zero-point vibrational energy (Hartree): 0.084543
Internal energy at 0 K (Hartree): -414.668982
Internal energy at 298.15 K (Hartree): -414.66224
Enthalpy at 298.15 K (Hartree): -414.661296
Free energy at 298.15 K (Hartree): -414.700493
Heat capacity at 298.15 K (cal/mol K): 23.844
Atomization energy at 0 K (kcal/mol): -1244.9289102981
Atomization energy at 298.15 K (kcal/mol): -1251.363387584
Atomization enthalpy at 298.15 K (kcal/mol): -1257.881951076
Atomization free energy at 298.15 K (kcal/mol): -1163.815214431