Molecule SMILES: O=C1OCCNC1C#N
Rotational constants A, B, C (GHz): 2.23859, 1.71249, 1.17561
Dipole moment mu (Debye): 5.9887
Isotropic polarizability alpha (Bohr^3): 65.45
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.2339
Electronic spatial extent r2 (Bohr^2): 1037.4755
Zero-point vibrational energy (Hartree): 0.114313
Internal energy at 0 K (Hartree): -453.971345
Internal energy at 298.15 K (Hartree): -453.963462
Enthalpy at 298.15 K (Hartree): -453.962518
Free energy at 298.15 K (Hartree): -454.004497
Heat capacity at 298.15 K (cal/mol K): 28.504
Atomization energy at 0 K (kcal/mol): -1530.473743203
Atomization energy at 298.15 K (kcal/mol): -1538.8585184611
Atomization enthalpy at 298.15 K (kcal/mol): -1547.155442459
Atomization free energy at 298.15 K (kcal/mol): -1427.8917094281