Molecule SMILES: CCCC(=O)OC=NC
Rotational constants A, B, C (GHz): 6.92897, 0.55921, 0.5241
Dipole moment mu (Debye): 0.6417
Isotropic polarizability alpha (Bohr^3): 82.38
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): -0.0161
HOMO-LUMO gap (Hartree): 0.2442
Electronic spatial extent r2 (Bohr^2): 2149.7801
Zero-point vibrational energy (Hartree): 0.167611
Internal energy at 0 K (Hartree): -440.328116
Internal energy at 298.15 K (Hartree): -440.317345
Enthalpy at 298.15 K (Hartree): -440.316401
Free energy at 298.15 K (Hartree): -440.365456
Heat capacity at 298.15 K (cal/mol K): 36.543
Atomization energy at 0 K (kcal/mol): -1902.2696881581
Atomization energy at 298.15 K (kcal/mol): -1913.285608653
Atomization enthalpy at 298.15 K (kcal/mol): -1924.547512676
Atomization free energy at 298.15 K (kcal/mol): -1769.196364564