Molecule SMILES: CN=COC(CO)C#N
Rotational constants A, B, C (GHz): 2.70595, 0.88754, 0.73201
Dipole moment mu (Debye): 3.7374
Isotropic polarizability alpha (Bohr^3): 74.21
HOMO energy (Hartree): -0.2729
LUMO energy (Hartree): -0.0023
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1562.367
Zero-point vibrational energy (Hartree): 0.13322
Internal energy at 0 K (Hartree): -455.136072
Internal energy at 298.15 K (Hartree): -455.1259
Enthalpy at 298.15 K (Hartree): -455.124956
Free energy at 298.15 K (Hartree): -455.172579
Heat capacity at 298.15 K (cal/mol K): 34.386
Atomization energy at 0 K (kcal/mol): -1633.4987983321
Atomization energy at 298.15 K (kcal/mol): -1642.224310977
Atomization enthalpy at 298.15 K (kcal/mol): -1651.707226985
Atomization free energy at 298.15 K (kcal/mol): -1519.65109548