Molecule SMILES: CC(=NC)OCCC#N
Rotational constants A, B, C (GHz): 4.13902, 0.65511, 0.57363
Dipole moment mu (Debye): 4.9756
Isotropic polarizability alpha (Bohr^3): 80.23
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2775
Electronic spatial extent r2 (Bohr^2): 1889.4062
Zero-point vibrational energy (Hartree): 0.156591
Internal energy at 0 K (Hartree): -419.231522
Internal energy at 298.15 K (Hartree): -419.220719
Enthalpy at 298.15 K (Hartree): -419.219775
Free energy at 298.15 K (Hartree): -419.269385
Heat capacity at 298.15 K (cal/mol K): 36.009
Atomization energy at 0 K (kcal/mol): -1829.727765231
Atomization energy at 298.15 K (kcal/mol): -1839.835052694
Atomization enthalpy at 298.15 K (kcal/mol): -1850.503960712
Atomization free energy at 298.15 K (kcal/mol): -1703.616026483