Molecule SMILES: CCC(C)OC=NC
Rotational constants A, B, C (GHz): 3.51889, 1.00026, 0.82722
Dipole moment mu (Debye): 2.8373
Isotropic polarizability alpha (Bohr^3): 80.42
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 1466.0799
Zero-point vibrational energy (Hartree): 0.18577
Internal energy at 0 K (Hartree): -366.271958
Internal energy at 298.15 K (Hartree): -366.261736
Enthalpy at 298.15 K (Hartree): -366.260792
Free energy at 298.15 K (Hartree): -366.307637
Heat capacity at 298.15 K (cal/mol K): 35.703
Atomization energy at 0 K (kcal/mol): -1907.211321533
Atomization energy at 298.15 K (kcal/mol): -1919.460297213
Atomization enthalpy at 298.15 K (kcal/mol): -1931.31582475
Atomization free energy at 298.15 K (kcal/mol): -1769.107885795