Molecule SMILES: CC(O)C1=NOC(N)=C1
Rotational constants A, B, C (GHz): 4.21686, 1.00212, 0.84683
Dipole moment mu (Debye): 4.8629
Isotropic polarizability alpha (Bohr^3): 72.2
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): 0.0085
HOMO-LUMO gap (Hartree): 0.2326
Electronic spatial extent r2 (Bohr^2): 1338.1229
Zero-point vibrational energy (Hartree): 0.135205
Internal energy at 0 K (Hartree): -455.143762
Internal energy at 298.15 K (Hartree): -455.134629
Enthalpy at 298.15 K (Hartree): -455.133684
Free energy at 298.15 K (Hartree): -455.17793
Heat capacity at 298.15 K (cal/mol K): 33.513
Atomization energy at 0 K (kcal/mol): -1638.324342542
Atomization energy at 298.15 K (kcal/mol): -1647.701837038
Atomization enthalpy at 298.15 K (kcal/mol): -1657.184125537
Atomization free energy at 298.15 K (kcal/mol): -1523.008896139