Molecule SMILES: CC#CC(=N)OC(N)=O
Rotational constants A, B, C (GHz): 4.02967, 0.77142, 0.65015
Dipole moment mu (Debye): 4.8324
Isotropic polarizability alpha (Bohr^3): 74.89
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 1661.0377
Zero-point vibrational energy (Hartree): 0.109977
Internal energy at 0 K (Hartree): -453.968181
Internal energy at 298.15 K (Hartree): -453.957956
Enthalpy at 298.15 K (Hartree): -453.957012
Free energy at 298.15 K (Hartree): -454.006727
Heat capacity at 298.15 K (cal/mol K): 33.86
Atomization energy at 0 K (kcal/mol): -1528.4883047271
Atomization energy at 298.15 K (kcal/mol): -1535.403453907
Atomization enthalpy at 298.15 K (kcal/mol): -1543.7003779051
Atomization free energy at 298.15 K (kcal/mol): -1429.2910544981