Molecule SMILES: CNC(=NCC#C)OC
Rotational constants A, B, C (GHz): 2.33421, 1.15821, 0.85591
Dipole moment mu (Debye): 1.5963
Isotropic polarizability alpha (Bohr^3): 80.83
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.0457
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 1393.0885
Zero-point vibrational energy (Hartree): 0.156853
Internal energy at 0 K (Hartree): -419.171092
Internal energy at 298.15 K (Hartree): -419.160457
Enthalpy at 298.15 K (Hartree): -419.159513
Free energy at 298.15 K (Hartree): -419.207097
Heat capacity at 298.15 K (cal/mol K): 37.16
Atomization energy at 0 K (kcal/mol): -1791.807396361
Atomization energy at 298.15 K (kcal/mol): -1802.020105336
Atomization enthalpy at 298.15 K (kcal/mol): -1812.689013354
Atomization free energy at 298.15 K (kcal/mol): -1664.529745891