Molecule SMILES: N=C1OCOCC1C#N
Rotational constants A, B, C (GHz): 2.13482, 1.7829, 1.23784
Dipole moment mu (Debye): 4.8822
Isotropic polarizability alpha (Bohr^3): 66.74
HOMO energy (Hartree): -0.2882
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 1017.8408
Zero-point vibrational energy (Hartree): 0.114394
Internal energy at 0 K (Hartree): -453.958936
Internal energy at 298.15 K (Hartree): -453.951244
Enthalpy at 298.15 K (Hartree): -453.9503
Free energy at 298.15 K (Hartree): -453.991652
Heat capacity at 298.15 K (cal/mol K): 28.026
Atomization energy at 0 K (kcal/mol): -1522.686984022
Atomization energy at 298.15 K (kcal/mol): -1531.191613499
Atomization enthalpy at 298.15 K (kcal/mol): -1539.488537497
Atomization free energy at 298.15 K (kcal/mol): -1419.831356323