Molecule SMILES: CN=COC(C=O)C#N
Rotational constants A, B, C (GHz): 3.36087, 0.8049, 0.67026
Dipole moment mu (Debye): 4.384
Isotropic polarizability alpha (Bohr^3): 71.76
HOMO energy (Hartree): -0.2795
LUMO energy (Hartree): -0.065
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 1611.1093
Zero-point vibrational energy (Hartree): 0.108379
Internal energy at 0 K (Hartree): -453.938518
Internal energy at 298.15 K (Hartree): -453.928586
Enthalpy at 298.15 K (Hartree): -453.927642
Free energy at 298.15 K (Hartree): -453.975244
Heat capacity at 298.15 K (cal/mol K): 32.456
Atomization energy at 0 K (kcal/mol): -1509.87450526
Atomization energy at 298.15 K (kcal/mol): -1516.973514577
Atomization enthalpy at 298.15 K (kcal/mol): -1525.270438575
Atomization free energy at 298.15 K (kcal/mol): -1409.535188651