Molecule SMILES: C#CCOC(=O)NC=N
Rotational constants A, B, C (GHz): 4.64852, 0.75681, 0.74594
Dipole moment mu (Debye): 3.8858
Isotropic polarizability alpha (Bohr^3): 71.65
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): -0.0056
HOMO-LUMO gap (Hartree): 0.2535
Electronic spatial extent r2 (Bohr^2): 1529.2304
Zero-point vibrational energy (Hartree): 0.110773
Internal energy at 0 K (Hartree): -453.938921
Internal energy at 298.15 K (Hartree): -453.929437
Enthalpy at 298.15 K (Hartree): -453.928493
Free energy at 298.15 K (Hartree): -453.97575
Heat capacity at 298.15 K (cal/mol K): 32.377
Atomization energy at 0 K (kcal/mol): -1510.127391387
Atomization energy at 298.15 K (kcal/mol): -1517.507524736
Atomization enthalpy at 298.15 K (kcal/mol): -1525.804448734
Atomization free energy at 298.15 K (kcal/mol): -1409.852708205