Molecule SMILES: CCC(COC=N)=NO
Rotational constants A, B, C (GHz): 2.42854, 0.98306, 0.88436
Dipole moment mu (Debye): 2.9574
Isotropic polarizability alpha (Bohr^3): 76.75
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): -0.008
HOMO-LUMO gap (Hartree): 0.2502
Electronic spatial extent r2 (Bohr^2): 1410.5336
Zero-point vibrational energy (Hartree): 0.157014
Internal energy at 0 K (Hartree): -456.299804
Internal energy at 298.15 K (Hartree): -456.289425
Enthalpy at 298.15 K (Hartree): -456.288481
Free energy at 298.15 K (Hartree): -456.33677
Heat capacity at 298.15 K (cal/mol K): 35.964
Atomization energy at 0 K (kcal/mol): -1735.8994820061
Atomization energy at 298.15 K (kcal/mol): -1746.272205776
Atomization enthalpy at 298.15 K (kcal/mol): -1756.941113794
Atomization free energy at 298.15 K (kcal/mol): -1608.968844013